(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride

C9H11ClN2O4 — CID 69175766

IUPAC(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)O.Cl
InChIInChI=1S/C9H10N2O4.ClH/c1-6(9(12)13)10-7-2-4-8(5-3-7)11(14)15;/h2-6,10H,1H3,(H,12,13);1H/t6-;/m0./s1
InChIKeyIXVUPXKLYNDXKQ-RGMNGODLSA-N
MW246.65 g/mol
LogP1.90
Rot. Bonds4

About (2S)-2-(4-nitroanilino)propanoic acid;hydrochloride

(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride (PubChem CID 69175766) has the molecular formula C9H11ClN2O4 and a molecular weight of 246.65 g/mol. Its IUPAC name is (2S)-2-(4-nitroanilino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
PubChem CID69175766
Molecular FormulaC9H11ClN2O4
Molecular Weight246.65 g/mol
Exact Mass246.04
IUPAC Name(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)O.Cl
InChIInChI=1S/C9H10N2O4.ClH/c1-6(9(12)13)10-7-2-4-8(5-3-7)11(14)15;/h2-6,10H,1H3,(H,12,13);1H/t6-;/m0./s1
InChIKeyIXVUPXKLYNDXKQ-RGMNGODLSA-N
XLogP1.90
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 51.90
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-(4-nitroanilino)propanamide
CID 43400796
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
2-methyl-N-[4-[[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]propanamide
CID 32737357
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
2-anilinopropanoic acid;hydrochloride
CID 19096756
2-(4-fluoroanilino)-N-(4-nitrophenyl)propanamide
CID 47005812
N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline
CID 28826145
2-(4-chloro-3-nitroanilino)propanoic acid
CID 66174319
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725
2-anilino-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide
CID 19579212
(2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride
CID 131739435
2-(4-ethyl-3-nitroanilino)propanoic acid
CID 66172517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitroanilino)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(4-nitroanilino)propanoic acid;hydrochloride (CID 69175766) is (2S)-2-(4-nitroanilino)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(4-nitroanilino)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(4-nitroanilino)propanoic acid;hydrochloride is C[C@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)O.Cl.
What is the InChIKey of (2S)-2-(4-nitroanilino)propanoic acid;hydrochloride?
The InChIKey is IXVUPXKLYNDXKQ-RGMNGODLSA-N. The full InChI is InChI=1S/C9H10N2O4.ClH/c1-6(9(12)13)10-7-2-4-8(5-3-7)11(14)15;/h2-6,10H,1H3,(H,12,13);1H/t6-;/m0./s1.
What are the key properties of (2S)-2-(4-nitroanilino)propanoic acid;hydrochloride?
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride has a molecular weight of 246.65 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitroanilino)propanoic acid;hydrochloride is sourced from PubChem (CID 69175766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).