2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid

C9H8N4O5 — CID 168532409

IUPAC2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid
SMILESNC(=O)NN=Cc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C9H8N4O5/c10-9(16)12-11-4-5-1-2-6(13(17)18)3-7(5)8(14)15/h1-4H,(H,14,15)(H3,10,12,16)
InChIKeyFSSLEQZFQMRPEC-UHFFFAOYSA-N
MW252.19 g/mol
LogP0.30
Rot. Bonds4

About 2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid

2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid (PubChem CID 168532409) has the molecular formula C9H8N4O5 and a molecular weight of 252.19 g/mol. Its IUPAC name is 2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid
PubChem CID168532409
Molecular FormulaC9H8N4O5
Molecular Weight252.19 g/mol
Exact Mass252.05
IUPAC Name2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid
SMILESNC(=O)NN=Cc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C9H8N4O5/c10-9(16)12-11-4-5-1-2-6(13(17)18)3-7(5)8(14)15/h1-4H,(H,14,15)(H3,10,12,16)
InChIKeyFSSLEQZFQMRPEC-UHFFFAOYSA-N
XLogP0.30
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406
2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
[2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267655
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911
2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 13082265
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188
[(Z)-[(2-amino-5-nitrophenyl)-phenylmethylidene]amino]urea
CID 6534403
5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid
CID 169456045
2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid
CID 155363342
ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168532604

Frequently Asked Questions

What is the IUPAC name of 2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid (CID 168532409) is 2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid is NC(=O)NN=Cc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid?
The InChIKey is FSSLEQZFQMRPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O5/c10-9(16)12-11-4-5-1-2-6(13(17)18)3-7(5)8(14)15/h1-4H,(H,14,15)(H3,10,12,16).
What are the key properties of 2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid?
2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid has a molecular weight of 252.19 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid is sourced from PubChem (CID 168532409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).