1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone

C12H16N2O4 — CID 47100912

IUPAC1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
SMILESCCC(CO)Nc1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-10(7-15)13-11-5-4-9(8(2)16)6-12(11)14(17)18/h4-6,10,13,15H,3,7H2,1-2H3
InChIKeyVPPPUDFRCBPGKB-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.98
Rot. Bonds6

About 1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone

1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone (PubChem CID 47100912) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
PubChem CID47100912
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
SMILESCCC(CO)Nc1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-10(7-15)13-11-5-4-9(8(2)16)6-12(11)14(17)18/h4-6,10,13,15H,3,7H2,1-2H3
InChIKeyVPPPUDFRCBPGKB-UHFFFAOYSA-N
XLogP1.98
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
CID 115644193
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
CID 61246450
2-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 43500161
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid
CID 122064278
2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol
CID 70468418

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone (CID 47100912) is 1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone is CCC(CO)Nc1ccc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone?
The InChIKey is VPPPUDFRCBPGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-10(7-15)13-11-5-4-9(8(2)16)6-12(11)14(17)18/h4-6,10,13,15H,3,7H2,1-2H3.
What are the key properties of 1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone?
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone has a molecular weight of 252.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone is sourced from PubChem (CID 47100912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).