4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride

C8H9ClN2O4 — CID 146047931

IUPAC4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
SMILESCl.NCc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4.ClH/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;/h1-3H,4,9H2,(H,11,12);1H
InChIKeyCALFPGANNNSJNR-UHFFFAOYSA-N
MW232.62 g/mol
LogP1.17
Rot. Bonds3

About 4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride

4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride (PubChem CID 146047931) has the molecular formula C8H9ClN2O4 and a molecular weight of 232.62 g/mol. Its IUPAC name is 4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
PubChem CID146047931
Molecular FormulaC8H9ClN2O4
Molecular Weight232.62 g/mol
Exact Mass232.03
IUPAC Name4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
SMILESCl.NCc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4.ClH/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;/h1-3H,4,9H2,(H,11,12);1H
InChIKeyCALFPGANNNSJNR-UHFFFAOYSA-N
XLogP1.17
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.62
LogP ≤ 51.17
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'}

Analyze 4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
3-nitro-4-(sulfomethyl)benzoic acid
CID 150507299
3-nitro-4-pentylbenzoic acid
CID 70306199
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
4-(methylperoxymethyl)-3-nitrobenzoic acid
CID 89046759
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide
CID 158370051
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride?
The IUPAC name of 4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride (CID 146047931) is 4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride is Cl.NCc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride?
The InChIKey is CALFPGANNNSJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4.ClH/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;/h1-3H,4,9H2,(H,11,12);1H.
What are the key properties of 4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride?
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride has a molecular weight of 232.62 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride is sourced from PubChem (CID 146047931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).