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

C21H21ClN2O4 — CID 98161444

IUPAC2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESC[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C21H21ClN2O4/c1-21-9-3-2-4-15(21)18(21)19(25)24-23-11-13-6-8-17(28-13)12-5-7-16(22)14(10-12)20(26)27/h5-8,10-11,15,18H,2-4,9H2,1H3,(H,24,25)(H,26,27)/b23-11-/t15-,18-,21+/m1/s1
InChIKeyLZPIUNLWNBPIOO-PBSUQMDOSA-N
MW400.86 g/mol
LogP4.57
Rot. Bonds5

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

2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 98161444) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID98161444
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESC[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C21H21ClN2O4/c1-21-9-3-2-4-15(21)18(21)19(25)24-23-11-13-6-8-17(28-13)12-5-7-16(22)14(10-12)20(26)27/h5-8,10-11,15,18H,2-4,9H2,1H3,(H,24,25)(H,26,27)/b23-11-/t15-,18-,21+/m1/s1
InChIKeyLZPIUNLWNBPIOO-PBSUQMDOSA-N
XLogP4.57
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S,7S)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11900838
2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126054974
ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98828365
(1S,6S,7R)-1-methyl-N-[(5-methylfuran-2-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 124865604
(1R,6S,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98070074
(1R,6R,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 51414270
(1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98104223
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836
N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 4301695
(1S,6S,7R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137027687
(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136664067
2-chloro-5-[5-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5445831

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 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) is 2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1.
What is the InChIKey of 2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is LZPIUNLWNBPIOO-PBSUQMDOSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-21-9-3-2-4-15(21)18(21)19(25)24-23-11-13-6-8-17(28-13)12-5-7-16(22)14(10-12)20(26)27/h5-8,10-11,15,18H,2-4,9H2,1H3,(H,24,25)(H,26,27)/b23-11-/t15-,18-,21+/m1/s1.
What are the key properties of 2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 400.86 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 98161444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).