4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid

C13H15N3O5 — CID 63004853

IUPAC4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid
SMILESCc1c(N2CCNC(=O)CC2)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-8-10(15-4-2-12(17)14-3-5-15)6-9(13(18)19)7-11(8)16(20)21/h6-7H,2-5H2,1H3,(H,14,17)(H,18,19)
InChIKeyVMKLMRGSKYUHCW-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.93
Rot. Bonds3

About 4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid

4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid (PubChem CID 63004853) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid
PubChem CID63004853
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid
SMILESCc1c(N2CCNC(=O)CC2)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-8-10(15-4-2-12(17)14-3-5-15)6-9(13(18)19)7-11(8)16(20)21/h6-7H,2-5H2,1H3,(H,14,17)(H,18,19)
InChIKeyVMKLMRGSKYUHCW-UHFFFAOYSA-N
XLogP0.93
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 62930789
5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid
CID 81438317
3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 79180870
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 60706427
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
CID 63371876
3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 63620581
1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one
CID 63002704
1-(2,5-dimethyl-3-nitrophenyl)piperazine
CID 4738795
5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 114404077
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one
CID 63002450

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid?
The IUPAC name of 4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid (CID 63004853) is 4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid.
What is the SMILES notation for 4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid?
The canonical SMILES for 4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid is Cc1c(N2CCNC(=O)CC2)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid?
The InChIKey is VMKLMRGSKYUHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-8-10(15-4-2-12(17)14-3-5-15)6-9(13(18)19)7-11(8)16(20)21/h6-7H,2-5H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid?
4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid has a molecular weight of 293.28 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid is sourced from PubChem (CID 63004853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).