2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride

C8H9ClN2O4 — CID 68704387

IUPAC2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
SMILESCl.Nc1ccc(CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4.ClH/c9-6-2-1-5(4-8(11)12)3-7(6)10(13)14;/h1-3H,4,9H2,(H,11,12);1H
InChIKeyKKERPVDHTGANQC-UHFFFAOYSA-N
MW232.62 g/mol
LogP1.23
Rot. Bonds3

About 2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride

2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride (PubChem CID 68704387) has the molecular formula C8H9ClN2O4 and a molecular weight of 232.62 g/mol. Its IUPAC name is 2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
PubChem CID68704387
Molecular FormulaC8H9ClN2O4
Molecular Weight232.62 g/mol
Exact Mass232.03
IUPAC Name2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
SMILESCl.Nc1ccc(CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4.ClH/c9-6-2-1-5(4-8(11)12)3-7(6)10(13)14;/h1-3H,4,9H2,(H,11,12);1H
InChIKeyKKERPVDHTGANQC-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid
CID 70701202
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid
CID 162367907
2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol
CID 62188441
2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480
(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
CID 134117528
1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione
CID 79506167
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride?
The IUPAC name of 2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride (CID 68704387) is 2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride?
The canonical SMILES for 2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride is Cl.Nc1ccc(CC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride?
The InChIKey is KKERPVDHTGANQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4.ClH/c9-6-2-1-5(4-8(11)12)3-7(6)10(13)14;/h1-3H,4,9H2,(H,11,12);1H.
What are the key properties of 2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride?
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride has a molecular weight of 232.62 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride is sourced from PubChem (CID 68704387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).