4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid

C12H14N2O4 — CID 113419627

IUPAC4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid
SMILESCN(CC1CC1)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-13(7-8-2-3-8)9-4-5-10(12(15)16)11(6-9)14(17)18/h4-6,8H,2-3,7H2,1H3,(H,15,16)
InChIKeyFLKCHTOVKHTARO-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.14
Rot. Bonds5

About 4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid

4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid (PubChem CID 113419627) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid
PubChem CID113419627
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid
SMILESCN(CC1CC1)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-13(7-8-2-3-8)9-4-5-10(12(15)16)11(6-9)14(17)18/h4-6,8H,2-3,7H2,1H3,(H,15,16)
InChIKeyFLKCHTOVKHTARO-UHFFFAOYSA-N
XLogP2.14
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.14
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

4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid
CID 113419658
2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 113419748
N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
CID 133288077
3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 106493510
5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid
CID 176835886
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
CID 113419617
2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 55225499
[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid (CID 113419627) is 4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid is CN(CC1CC1)c1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid?
The InChIKey is FLKCHTOVKHTARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-13(7-8-2-3-8)9-4-5-10(12(15)16)11(6-9)14(17)18/h4-6,8H,2-3,7H2,1H3,(H,15,16).
What are the key properties of 4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid?
4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid has a molecular weight of 250.25 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 113419627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).