2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide

C12H15N3O4 — CID 133438838

IUPAC2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-2-5-13-12(17)7-14-10-6-9(8-16)3-4-11(10)15(18)19/h2-4,6,14,16H,1,5,7-8H2,(H,13,17)
InChIKeyXUKUJBGMNLKVMO-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.80
Rot. Bonds7

About 2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide

2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide (PubChem CID 133438838) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide
PubChem CID133438838
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-2-5-13-12(17)7-14-10-6-9(8-16)3-4-11(10)15(18)19/h2-4,6,14,16H,1,5,7-8H2,(H,13,17)
InChIKeyXUKUJBGMNLKVMO-UHFFFAOYSA-N
XLogP0.80
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide 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

N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide
CID 133441776
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
4-nitro-3-(prop-2-enylamino)benzamide
CID 82995657
3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide
CID 133438503
1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol
CID 133437767
[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
CID 133438235
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
2-(2,4-dimethylanilino)-N-prop-2-enylacetamide
CID 39243861
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
N-(2-aminoethyl)-2-(2-nitroanilino)acetamide
CID 119384296
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
[3-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-4-nitrophenyl]methanol
CID 133491614

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide (CID 133438838) is 2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide is C=CCNC(=O)CNc1cc(CO)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide?
The InChIKey is XUKUJBGMNLKVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-2-5-13-12(17)7-14-10-6-9(8-16)3-4-11(10)15(18)19/h2-4,6,14,16H,1,5,7-8H2,(H,13,17).
What are the key properties of 2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide?
2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide has a molecular weight of 265.27 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide is sourced from PubChem (CID 133438838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).