2-[(3-nitrophenyl)methylideneamino]propanoic acid

C10H10N2O4 — CID 122707222

IUPAC2-[(3-nitrophenyl)methylideneamino]propanoic acid
SMILESCC(/N=C/c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H10N2O4/c1-7(10(13)14)11-6-8-3-2-4-9(5-8)12(15)16/h2-7H,1H3,(H,13,14)/b11-6+
InChIKeyAWNVZJZGHRBGPS-IZZDOVSWSA-N
MW222.20 g/mol
LogP1.49
Rot. Bonds4

About 2-[(3-nitrophenyl)methylideneamino]propanoic acid

2-[(3-nitrophenyl)methylideneamino]propanoic acid (PubChem CID 122707222) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylideneamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylideneamino]propanoic acid
PubChem CID122707222
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name2-[(3-nitrophenyl)methylideneamino]propanoic acid
SMILESCC(/N=C/c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H10N2O4/c1-7(10(13)14)11-6-8-3-2-4-9(5-8)12(15)16/h2-7H,1H3,(H,13,14)/b11-6+
InChIKeyAWNVZJZGHRBGPS-IZZDOVSWSA-N
XLogP1.49
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
3-[(3-nitrophenyl)methylideneamino]benzoic acid
CID 961392
N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 947524
4-hydroxy-N-[(3-nitrophenyl)methylideneamino]pentanamide
CID 2832941
N-(2-fluoro-5-nitrophenyl)-1-(3-nitrophenyl)methanimine
CID 5105784
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(2R)-2-hydroxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 129441465
(2R)-2-(4-chlorophenoxy)-N-[(3-nitrophenyl)methylideneamino]propanamide
CID 787801
2-[(3-nitrophenyl)methylideneamino]oxy-N-phenyl-N-propan-2-ylacetamide
CID 2415241
(2R)-2-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 7317170

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylideneamino]propanoic acid?
The IUPAC name of 2-[(3-nitrophenyl)methylideneamino]propanoic acid (CID 122707222) is 2-[(3-nitrophenyl)methylideneamino]propanoic acid.
What is the SMILES notation for 2-[(3-nitrophenyl)methylideneamino]propanoic acid?
The canonical SMILES for 2-[(3-nitrophenyl)methylideneamino]propanoic acid is CC(/N=C/c1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(3-nitrophenyl)methylideneamino]propanoic acid?
The InChIKey is AWNVZJZGHRBGPS-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-7(10(13)14)11-6-8-3-2-4-9(5-8)12(15)16/h2-7H,1H3,(H,13,14)/b11-6+.
What are the key properties of 2-[(3-nitrophenyl)methylideneamino]propanoic acid?
2-[(3-nitrophenyl)methylideneamino]propanoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylideneamino]propanoic acid is sourced from PubChem (CID 122707222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).