1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one

C15H15N3O4 — CID 21327729

IUPAC1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one
SMILESNc1ccc(Nc2ccc(C(=O)CCO)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O4/c16-11-2-4-12(5-3-11)17-13-6-1-10(15(20)7-8-19)9-14(13)18(21)22/h1-6,9,17,19H,7-8,16H2
InChIKeyDAGAKQMKQZRISX-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.49
Rot. Bonds6

About 1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one

1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one (PubChem CID 21327729) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one
PubChem CID21327729
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one
SMILESNc1ccc(Nc2ccc(C(=O)CCO)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O4/c16-11-2-4-12(5-3-11)17-13-6-1-10(15(20)7-8-19)9-14(13)18(21)22/h1-6,9,17,19H,7-8,16H2
InChIKeyDAGAKQMKQZRISX-UHFFFAOYSA-N
XLogP2.49
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

4-(3-aminoanilino)-3-nitrobenzamide
CID 43448379
4-anilino-3-nitrobenzoic acid
CID 3824366
4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide
CID 141052734
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine
CID 82299917
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
4-(4-fluoroanilino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 91590330
4-(3,4-dimethylanilino)-3-nitrobenzamide
CID 4876320
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-(4-formyl-2-nitroanilino)benzoic acid
CID 118007755
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
4-(2-chloro-4-methylanilino)-3-nitrobenzamide
CID 9251287

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one (CID 21327729) is 1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one is Nc1ccc(Nc2ccc(C(=O)CCO)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one?
The InChIKey is DAGAKQMKQZRISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c16-11-2-4-12(5-3-11)17-13-6-1-10(15(20)7-8-19)9-14(13)18(21)22/h1-6,9,17,19H,7-8,16H2.
What are the key properties of 1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one?
1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one has a molecular weight of 301.30 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one is sourced from PubChem (CID 21327729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).