2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid

C12H14N2O4 — CID 103231161

IUPAC2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(CNCC2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c15-12(16)11-9(7-13-6-8-4-5-8)2-1-3-10(11)14(17)18/h1-3,8,13H,4-7H2,(H,15,16)
InChIKeyHYQRHQASUHISRN-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.79
Rot. Bonds6

About 2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid

2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid (PubChem CID 103231161) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
PubChem CID103231161
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(CNCC2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c15-12(16)11-9(7-13-6-8-4-5-8)2-1-3-10(11)14(17)18/h1-3,8,13H,4-7H2,(H,15,16)
InChIKeyHYQRHQASUHISRN-UHFFFAOYSA-N
XLogP1.79
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.79
H-Bond Donors ≤ 52
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-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743
2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 103251541
4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5057635
2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid
CID 103239330
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
CID 103262437
2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330
2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid
CID 103268098
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
CID 103269096
2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid
CID 103269002
2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825944

Frequently Asked Questions

What is the IUPAC name of 2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid (CID 103231161) is 2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid is O=C(O)c1c(CNCC2CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid?
The InChIKey is HYQRHQASUHISRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-12(16)11-9(7-13-6-8-4-5-8)2-1-3-10(11)14(17)18/h1-3,8,13H,4-7H2,(H,15,16).
What are the key properties of 2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid?
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103231161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).