2-nitroaniline;propanoic acid

C12H18N2O6 — CID 175475481

IUPAC2-nitroaniline;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O2.2C3H6O2/c7-5-3-1-2-4-6(5)8(9)10;2*1-2-3(4)5/h1-4H,7H2;2*2H2,1H3,(H,4,5)
InChIKeyBOKSFHHVDHNYLN-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.14
Rot. Bonds3

About 2-nitroaniline;propanoic acid

2-nitroaniline;propanoic acid (PubChem CID 175475481) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-nitroaniline;propanoic acid.

Molecular Properties

Compound Name2-nitroaniline;propanoic acid
PubChem CID175475481
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name2-nitroaniline;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O2.2C3H6O2/c7-5-3-1-2-4-6(5)8(9)10;2*1-2-3(4)5/h1-4H,7H2;2*2H2,1H3,(H,4,5)
InChIKeyBOKSFHHVDHNYLN-UHFFFAOYSA-N
XLogP2.14
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 2-nitroaniline;propanoic acid 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

2-nitroaniline;sulfane
CID 175331446
2-nitroaniline;dihydrochloride
CID 69408891
2-nitroaniline;2,2,2-trifluoroacetic acid
CID 141456487
acetylene;2-nitroaniline
CID 142135116
benzene-1,2-diamine;propanoic acid
CID 158630762
2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480
2-aminobenzoic acid;propanoic acid
CID 67067565
nitrobenzene;propanamide
CID 91549320
3-nitro-2-propylaniline
CID 70010026
diiodovanadium;dimethylazanide;ethane;iodomethane;methanamine;methane;tetrakis(2-nitroaniline);propane;rutherfordium;triiodovanadium
CID 160959013
N-(2-amino-6-nitrophenyl)acetamide
CID 67947056
4-amino-N-ethyl-3-nitro-N-phenylbenzamide
CID 60650996

Frequently Asked Questions

What is the IUPAC name of 2-nitroaniline;propanoic acid?
The IUPAC name of 2-nitroaniline;propanoic acid (CID 175475481) is 2-nitroaniline;propanoic acid.
What is the SMILES notation for 2-nitroaniline;propanoic acid?
The canonical SMILES for 2-nitroaniline;propanoic acid is CCC(=O)O.CCC(=O)O.Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitroaniline;propanoic acid?
The InChIKey is BOKSFHHVDHNYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2.2C3H6O2/c7-5-3-1-2-4-6(5)8(9)10;2*1-2-3(4)5/h1-4H,7H2;2*2H2,1H3,(H,4,5).
What are the key properties of 2-nitroaniline;propanoic acid?
2-nitroaniline;propanoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroaniline;propanoic acid is sourced from PubChem (CID 175475481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).