3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid

C17H24N2O5 — CID 119187103

IUPAC3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid
SMILESCCC(CC)N(CC(C)C)C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H24N2O5/c1-5-14(6-2)18(10-11(3)4)16(20)12-7-13(17(21)22)9-15(8-12)19(23)24/h7-9,11,14H,5-6,10H2,1-4H3,(H,21,22)
InChIKeyIREVOLKBMOMOKU-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.58
Rot. Bonds8

About 3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid

3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid (PubChem CID 119187103) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid
PubChem CID119187103
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid
SMILESCCC(CC)N(CC(C)C)C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H24N2O5/c1-5-14(6-2)18(10-11(3)4)16(20)12-7-13(17(21)22)9-15(8-12)19(23)24/h7-9,11,14H,5-6,10H2,1-4H3,(H,21,22)
InChIKeyIREVOLKBMOMOKU-UHFFFAOYSA-N
XLogP3.58
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,6-dichloro-N-(2-methylpropyl)-N-pentan-3-ylpyridine-4-carboxamide
CID 79483241
N-ethyl-4-nitro-N-pentan-3-ylbenzamide
CID 54020030
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
4-iodo-N-(2-methylpropyl)-N-pentan-3-ylbenzamide
CID 79490314
ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate
CID 18283426
3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate
CID 87793429
3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid
CID 119185338
N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide
CID 54993693
6-bromo-N-(2-methylpropyl)-N-pentan-3-ylpyridine-3-carboxamide
CID 79484236
N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid
CID 161304208
3-amino-4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbenzamide
CID 79483264

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid (CID 119187103) is 3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid is CCC(CC)N(CC(C)C)C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid?
The InChIKey is IREVOLKBMOMOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-5-14(6-2)18(10-11(3)4)16(20)12-7-13(17(21)22)9-15(8-12)19(23)24/h7-9,11,14H,5-6,10H2,1-4H3,(H,21,22).
What are the key properties of 3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid?
3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 119187103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).