1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone

C13H16ClN3O3 — CID 4117461

IUPAC1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H16ClN3O3/c1-10(18)15-5-2-6-16(8-7-15)13-4-3-11(17(19)20)9-12(13)14/h3-4,9H,2,5-8H2,1H3
InChIKeyQZHIKYWNDWPEAD-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.31
Rot. Bonds2

About 1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone

1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 4117461) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
PubChem CID4117461
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H16ClN3O3/c1-10(18)15-5-2-6-16(8-7-15)13-4-3-11(17(19)20)9-12(13)14/h3-4,9H,2,5-8H2,1H3
InChIKeyQZHIKYWNDWPEAD-UHFFFAOYSA-N
XLogP2.31
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343728
(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2888815
2-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312898
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide
CID 3463345
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone (CID 4117461) is 1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is QZHIKYWNDWPEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-10(18)15-5-2-6-16(8-7-15)13-4-3-11(17(19)20)9-12(13)14/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 297.74 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 4117461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).