2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid

C18H13N3O7 — CID 126047375

IUPAC2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
SMILESCc1ccc(C(=O)N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C(=O)O)o2)o1
InChIInChI=1S/C18H13N3O7/c1-10-2-6-16(27-10)17(22)20-19-9-12-4-7-15(28-12)13-5-3-11(21(25)26)8-14(13)18(23)24/h2-9H,1H3,(H,20,22)(H,23,24)/b19-9-
InChIKeyITRQEZXUTLNCJV-OCKHKDLRSA-N
MW383.32 g/mol
LogP3.22
Rot. Bonds6

About 2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid

2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid (PubChem CID 126047375) has the molecular formula C18H13N3O7 and a molecular weight of 383.32 g/mol. Its IUPAC name is 2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
PubChem CID126047375
Molecular FormulaC18H13N3O7
Molecular Weight383.32 g/mol
Exact Mass383.08
IUPAC Name2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
SMILESCc1ccc(C(=O)N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C(=O)O)o2)o1
InChIInChI=1S/C18H13N3O7/c1-10-2-6-16(27-10)17(22)20-19-9-12-4-7-15(28-12)13-5-3-11(21(25)26)8-14(13)18(23)24/h2-9H,1H3,(H,20,22)(H,23,24)/b19-9-
InChIKeyITRQEZXUTLNCJV-OCKHKDLRSA-N
XLogP3.22
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide
CID 6009233
2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126145602
2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126085997
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 137122746
N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 21214593
2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126054974
2-methyl-N-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carboxamide
CID 4214212
2-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carboxamide
CID 6038632
N-[[5-(2-cyanophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide
CID 1280117
3-[5-[[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 681683
N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 96892341
2-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-4-nitrobenzamide
CID 5413434

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?
The IUPAC name of 2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid (CID 126047375) is 2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid is Cc1ccc(C(=O)N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C(=O)O)o2)o1.
What is the InChIKey of 2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?
The InChIKey is ITRQEZXUTLNCJV-OCKHKDLRSA-N. The full InChI is InChI=1S/C18H13N3O7/c1-10-2-6-16(27-10)17(22)20-19-9-12-4-7-15(28-12)13-5-3-11(21(25)26)8-14(13)18(23)24/h2-9H,1H3,(H,20,22)(H,23,24)/b19-9-.
What are the key properties of 2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?
2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid has a molecular weight of 383.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid is sourced from PubChem (CID 126047375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).