2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid

C21H21N3O6 — CID 126054974

IUPAC2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
SMILESC[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)O)o1
InChIInChI=1S/C21H21N3O6/c1-21-9-3-2-4-16(21)18(21)19(25)23-22-11-13-6-8-17(30-13)14-7-5-12(24(28)29)10-15(14)20(26)27/h5-8,10-11,16,18H,2-4,9H2,1H3,(H,23,25)(H,26,27)/b22-11-/t16-,18-,21+/m1/s1
InChIKeyRXSWFLAXZKCZSX-HOZPHDFGSA-N
MW411.41 g/mol
LogP3.83
Rot. Bonds6

About 2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid

2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid (PubChem CID 126054974) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
PubChem CID126054974
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
SMILESC[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)O)o1
InChIInChI=1S/C21H21N3O6/c1-21-9-3-2-4-16(21)18(21)19(25)23-22-11-13-6-8-17(30-13)14-7-5-12(24(28)29)10-15(14)20(26)27/h5-8,10-11,16,18H,2-4,9H2,1H3,(H,23,25)(H,26,27)/b22-11-/t16-,18-,21+/m1/s1
InChIKeyRXSWFLAXZKCZSX-HOZPHDFGSA-N
XLogP3.83
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid with MolForge

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Related Compounds

(1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98104223
2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 98161444
N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 4301695
(1S,6S,7S)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11900838
(1S,6S,7R)-1-methyl-N-[(5-methylfuran-2-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 124865604
2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126145602
2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126047375
(1R,6R,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 51414270
(1R,6S,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98070074
2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126085997
ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98828365
N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 21214593

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?
The IUPAC name of 2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid (CID 126054974) is 2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid is C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)O)o1.
What is the InChIKey of 2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?
The InChIKey is RXSWFLAXZKCZSX-HOZPHDFGSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-21-9-3-2-4-16(21)18(21)19(25)23-22-11-13-6-8-17(30-13)14-7-5-12(24(28)29)10-15(14)20(26)27/h5-8,10-11,16,18H,2-4,9H2,1H3,(H,23,25)(H,26,27)/b22-11-/t16-,18-,21+/m1/s1.
What are the key properties of 2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?
2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid has a molecular weight of 411.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid is sourced from PubChem (CID 126054974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).