1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane

C12H16ClN3O2 — CID 62100052

IUPAC1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane
SMILESO=[N+]([O-])c1cc(Cl)ccc1CN1CCCNCC1
InChIInChI=1S/C12H16ClN3O2/c13-11-3-2-10(12(8-11)16(17)18)9-15-6-1-4-14-5-7-15/h2-3,8,14H,1,4-7,9H2
InChIKeyLJDWXGZUKJCOLT-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.04
Rot. Bonds3

About 1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane

1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane (PubChem CID 62100052) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane
PubChem CID62100052
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane
SMILESO=[N+]([O-])c1cc(Cl)ccc1CN1CCCNCC1
InChIInChI=1S/C12H16ClN3O2/c13-11-3-2-10(12(8-11)16(17)18)9-15-6-1-4-14-5-7-15/h2-3,8,14H,1,4-7,9H2
InChIKeyLJDWXGZUKJCOLT-UHFFFAOYSA-N
XLogP2.04
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.04
H-Bond Donors ≤ 51
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

(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115874215
1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 120834339
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119921132
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136232
5-chloro-2-(piperazin-1-ylmethyl)benzoic acid
CID 117220906
1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103577236
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane (CID 62100052) is 1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane is O=[N+]([O-])c1cc(Cl)ccc1CN1CCCNCC1.
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane?
The InChIKey is LJDWXGZUKJCOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-11-3-2-10(12(8-11)16(17)18)9-15-6-1-4-14-5-7-15/h2-3,8,14H,1,4-7,9H2.
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane?
1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane has a molecular weight of 269.73 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 62100052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).