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

C13H18ClN3O2 — CID 2838717

IUPAC1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(Cc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C13H18ClN3O2/c1-15-5-2-6-16(8-7-15)10-11-9-12(17(18)19)3-4-13(11)14/h3-4,9H,2,5-8,10H2,1H3
InChIKeyFOPDEDXTBCHOMR-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.39
Rot. Bonds3

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

1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane (PubChem CID 2838717) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
PubChem CID2838717
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(Cc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C13H18ClN3O2/c1-15-5-2-6-16(8-7-15)10-11-9-12(17(18)19)3-4-13(11)14/h3-4,9H,2,5-8,10H2,1H3
InChIKeyFOPDEDXTBCHOMR-UHFFFAOYSA-N
XLogP2.39
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.39
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]piperidine
CID 43350269
4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one
CID 102848288
N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
CID 62184650
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
CID 22249267
1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine
CID 171365172
1-[(2-chloro-5-nitrophenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1067939
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol
CID 13401339
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine
CID 83021576
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane (CID 2838717) is 1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane is CN1CCCN(Cc2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is FOPDEDXTBCHOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-15-5-2-6-16(8-7-15)10-11-9-12(17(18)19)3-4-13(11)14/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane?
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 283.76 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 2838717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).