7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid

C15H20N2O5 — CID 119350687

IUPAC7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
SMILESCc1cc(C(=O)NCCCCCCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O5/c1-11-8-12(10-13(9-11)17(21)22)15(20)16-7-5-3-2-4-6-14(18)19/h8-10H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyDUAYKNIGOXZRER-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.67
Rot. Bonds9

About 7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid

7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid (PubChem CID 119350687) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
PubChem CID119350687
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
SMILESCc1cc(C(=O)NCCCCCCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O5/c1-11-8-12(10-13(9-11)17(21)22)15(20)16-7-5-3-2-4-6-14(18)19/h8-10H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyDUAYKNIGOXZRER-UHFFFAOYSA-N
XLogP2.67
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-(3-azidopropyl)-3-methyl-5-nitrobenzamide
CID 113396321
6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid
CID 5245379
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide
CID 106156824
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid?
The IUPAC name of 7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid (CID 119350687) is 7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid?
The canonical SMILES for 7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid is Cc1cc(C(=O)NCCCCCCC(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid?
The InChIKey is DUAYKNIGOXZRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-11-8-12(10-13(9-11)17(21)22)15(20)16-7-5-3-2-4-6-14(18)19/h8-10H,2-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid?
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid is sourced from PubChem (CID 119350687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).