4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one

C13H16ClN3O3 — CID 102848288

IUPAC4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(Cc2cc([N+](=O)[O-])ccc2Cl)CC1=O
InChIInChI=1S/C13H16ClN3O3/c1-15-5-2-6-16(9-13(15)18)8-10-7-11(17(19)20)3-4-12(10)14/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyXGEBGPJXORWHMT-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.91
Rot. Bonds3

About 4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one

4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102848288) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102848288
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(Cc2cc([N+](=O)[O-])ccc2Cl)CC1=O
InChIInChI=1S/C13H16ClN3O3/c1-15-5-2-6-16(9-13(15)18)8-10-7-11(17(19)20)3-4-12(10)14/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyXGEBGPJXORWHMT-UHFFFAOYSA-N
XLogP1.91
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 43169169
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine
CID 171365172
6-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917547
1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 62929785
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050
1-[(2-chloro-5-nitrophenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1067939
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61471859
4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 102848202
4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine
CID 43613129

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one (CID 102848288) is 4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(Cc2cc([N+](=O)[O-])ccc2Cl)CC1=O.
What is the InChIKey of 4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is XGEBGPJXORWHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-15-5-2-6-16(9-13(15)18)8-10-7-11(17(19)20)3-4-12(10)14/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of 4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one?
4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 297.74 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102848288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).