3-(3-nitroanilino)propanamide

C9H11N3O3 — CID 21238871

IUPAC3-(3-nitroanilino)propanamide
SMILESNC(=O)CCNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O3/c10-9(13)4-5-11-7-2-1-3-8(6-7)12(14)15/h1-3,6,11H,4-5H2,(H2,10,13)
InChIKeyPYUWGMCOBPCTMN-UHFFFAOYSA-N
MW209.21 g/mol
LogP0.88
Rot. Bonds5

About 3-(3-nitroanilino)propanamide

3-(3-nitroanilino)propanamide (PubChem CID 21238871) has the molecular formula C9H11N3O3 and a molecular weight of 209.21 g/mol. Its IUPAC name is 3-(3-nitroanilino)propanamide.

Molecular Properties

Compound Name3-(3-nitroanilino)propanamide
PubChem CID21238871
Molecular FormulaC9H11N3O3
Molecular Weight209.21 g/mol
Exact Mass209.08
IUPAC Name3-(3-nitroanilino)propanamide
SMILESNC(=O)CCNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O3/c10-9(13)4-5-11-7-2-1-3-8(6-7)12(14)15/h1-3,6,11H,4-5H2,(H2,10,13)
InChIKeyPYUWGMCOBPCTMN-UHFFFAOYSA-N
XLogP0.88
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 50.88
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

3-(3-nitroanilino)propanoic acid
CID 3428930
3-(3-nitroanilino)propan-1-ol
CID 13409919
3-(3-nitroanilino)propanal
CID 174734242
3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one
CID 5178727
N-butan-2-yl-3-(3-nitroanilino)propanamide
CID 54893739
3-[(3-amino-3-oxopropyl)amino]benzamide
CID 107811145
1-(3-nitroanilino)propan-2-one
CID 141021170
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
3-[2-(3-nitroanilino)ethyl]benzoic acid
CID 63794948
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
[2-hydroxy-2-(3-nitroanilino)ethyl] carbamate
CID 175182114
1-(3-nitroanilino)propan-2-ol
CID 43500225

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitroanilino)propanamide?
The IUPAC name of 3-(3-nitroanilino)propanamide (CID 21238871) is 3-(3-nitroanilino)propanamide.
What is the SMILES notation for 3-(3-nitroanilino)propanamide?
The canonical SMILES for 3-(3-nitroanilino)propanamide is NC(=O)CCNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-nitroanilino)propanamide?
The InChIKey is PYUWGMCOBPCTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c10-9(13)4-5-11-7-2-1-3-8(6-7)12(14)15/h1-3,6,11H,4-5H2,(H2,10,13).
What are the key properties of 3-(3-nitroanilino)propanamide?
3-(3-nitroanilino)propanamide has a molecular weight of 209.21 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitroanilino)propanamide is sourced from PubChem (CID 21238871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).