(3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone

C12H12Cl2N2O4 — CID 62059401

IUPAC(3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)N1CCCOCC1
InChIInChI=1S/C12H12Cl2N2O4/c13-9-6-8(7-10(11(9)14)16(18)19)12(17)15-2-1-4-20-5-3-15/h6-7H,1-5H2
InChIKeyHEBQOAJSTOOQTI-UHFFFAOYSA-N
MW319.14 g/mol
LogP2.76
Rot. Bonds2

About (3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone

(3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 62059401) has the molecular formula C12H12Cl2N2O4 and a molecular weight of 319.14 g/mol. Its IUPAC name is (3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
PubChem CID62059401
Molecular FormulaC12H12Cl2N2O4
Molecular Weight319.14 g/mol
Exact Mass318.02
IUPAC Name(3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)N1CCCOCC1
InChIInChI=1S/C12H12Cl2N2O4/c13-9-6-8(7-10(11(9)14)16(18)19)12(17)15-2-1-4-20-5-3-15/h6-7H,1-5H2
InChIKeyHEBQOAJSTOOQTI-UHFFFAOYSA-N
XLogP2.76
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 52.76
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'}

Analyze (3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 82780556
3,4-dichloro-N-morpholin-4-yl-5-nitrobenzamide
CID 78906552
(3-chloro-4-hydrazinyl-5-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62237135
(3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 61053029
(3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958545
4-chloro-N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 55797364
[3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone
CID 62172221
(4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone
CID 62187353
[3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62173229
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
(4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 62155078

Frequently Asked Questions

What is the IUPAC name of (3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone (CID 62059401) is (3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone is O=C(c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)N1CCCOCC1.
What is the InChIKey of (3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is HEBQOAJSTOOQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O4/c13-9-6-8(7-10(11(9)14)16(18)19)12(17)15-2-1-4-20-5-3-15/h6-7H,1-5H2.
What are the key properties of (3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone?
(3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 319.14 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62059401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).