3-(3-nitroanilino)propanal

C9H10N2O3 — CID 174734242

IUPAC3-(3-nitroanilino)propanal
SMILESO=CCCNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O3/c12-6-2-5-10-8-3-1-4-9(7-8)11(13)14/h1,3-4,6-7,10H,2,5H2
InChIKeyFDQYPOQUKXRJHP-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.60
Rot. Bonds5

About 3-(3-nitroanilino)propanal

3-(3-nitroanilino)propanal (PubChem CID 174734242) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-(3-nitroanilino)propanal.

Molecular Properties

Compound Name3-(3-nitroanilino)propanal
PubChem CID174734242
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name3-(3-nitroanilino)propanal
SMILESO=CCCNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O3/c12-6-2-5-10-8-3-1-4-9(7-8)11(13)14/h1,3-4,6-7,10H,2,5H2
InChIKeyFDQYPOQUKXRJHP-UHFFFAOYSA-N
XLogP1.60
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

3-(3-nitroanilino)propanamide
CID 21238871
3-(3-nitroanilino)propan-1-ol
CID 13409919
3-(3-nitroanilino)propanoic acid
CID 3428930
N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43461669
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
1-(3-nitroanilino)propan-2-one
CID 141021170
1-(3-nitroanilino)propan-2-ol
CID 43500225
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
CID 58015538
CID 58015538
3-[2-(3-nitroanilino)ethyl]benzoic acid
CID 63794948
N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitroanilino)propanal?
The IUPAC name of 3-(3-nitroanilino)propanal (CID 174734242) is 3-(3-nitroanilino)propanal.
What is the SMILES notation for 3-(3-nitroanilino)propanal?
The canonical SMILES for 3-(3-nitroanilino)propanal is O=CCCNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-nitroanilino)propanal?
The InChIKey is FDQYPOQUKXRJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c12-6-2-5-10-8-3-1-4-9(7-8)11(13)14/h1,3-4,6-7,10H,2,5H2.
What are the key properties of 3-(3-nitroanilino)propanal?
3-(3-nitroanilino)propanal has a molecular weight of 194.19 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitroanilino)propanal is sourced from PubChem (CID 174734242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).