1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one

C12H16N4O3 — CID 80831405

IUPAC1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one
SMILESCNc1cc(N2CCNC(=O)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O3/c1-13-9-6-10(8-11(7-9)16(18)19)15-4-2-12(17)14-3-5-15/h6-8,13H,2-5H2,1H3,(H,14,17)
InChIKeyYNTCJPPTFCORBV-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.96
Rot. Bonds3

About 1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one

1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one (PubChem CID 80831405) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one
PubChem CID80831405
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one
SMILESCNc1cc(N2CCNC(=O)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O3/c1-13-9-6-10(8-11(7-9)16(18)19)15-4-2-12(17)14-3-5-15/h6-8,13H,2-5H2,1H3,(H,14,17)
InChIKeyYNTCJPPTFCORBV-UHFFFAOYSA-N
XLogP0.96
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.96
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

4-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-2-one
CID 80843064
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline
CID 80763894
N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine
CID 80831522
4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one
CID 80827637
3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-N-methyl-5-nitroaniline
CID 80811127
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
[1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol
CID 112629547
1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one
CID 63002704
N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline
CID 80790491
5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 60706427
3-imidazol-1-yl-N-methyl-5-nitroaniline
CID 80853139

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one (CID 80831405) is 1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one is CNc1cc(N2CCNC(=O)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one?
The InChIKey is YNTCJPPTFCORBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-13-9-6-10(8-11(7-9)16(18)19)15-4-2-12(17)14-3-5-15/h6-8,13H,2-5H2,1H3,(H,14,17).
What are the key properties of 1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one?
1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one has a molecular weight of 264.28 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 80831405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).