2-[butyl(methyl)amino]-3-nitrobenzoic acid

C12H16N2O4 — CID 112576803

IUPAC2-[butyl(methyl)amino]-3-nitrobenzoic acid
SMILESCCCCN(C)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-4-8-13(2)11-9(12(15)16)6-5-7-10(11)14(17)18/h5-7H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyAVNZPXKOGZMUEK-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.53
Rot. Bonds6

About 2-[butyl(methyl)amino]-3-nitrobenzoic acid

2-[butyl(methyl)amino]-3-nitrobenzoic acid (PubChem CID 112576803) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-3-nitrobenzoic acid
PubChem CID112576803
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[butyl(methyl)amino]-3-nitrobenzoic acid
SMILESCCCCN(C)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-4-8-13(2)11-9(12(15)16)6-5-7-10(11)14(17)18/h5-7H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyAVNZPXKOGZMUEK-UHFFFAOYSA-N
XLogP2.53
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.53
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-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
CID 112576925
2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid
CID 115932315
2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid
CID 115932531
2-[methyl(2,2,2-trifluoroethyl)amino]-3-nitrobenzoic acid
CID 112576857
2-[methyl(2-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 112576929
2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid
CID 112576860
3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid
CID 112576968
3-nitro-2-[propan-2-yl(propyl)amino]benzoic acid
CID 112576825
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
2-(N-methylanilino)-3-nitrobenzoic acid
CID 115932076
benzene;2-nitrobenzoic acid
CID 19891435
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[butyl(methyl)amino]-3-nitrobenzoic acid (CID 112576803) is 2-[butyl(methyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[butyl(methyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[butyl(methyl)amino]-3-nitrobenzoic acid is CCCCN(C)c1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[butyl(methyl)amino]-3-nitrobenzoic acid?
The InChIKey is AVNZPXKOGZMUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-4-8-13(2)11-9(12(15)16)6-5-7-10(11)14(17)18/h5-7H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[butyl(methyl)amino]-3-nitrobenzoic acid?
2-[butyl(methyl)amino]-3-nitrobenzoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 112576803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).