(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone

C12H13ClN2O4 — CID 82780556

IUPAC(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(Cl)c1)N1CCCOCC1
InChIInChI=1S/C12H13ClN2O4/c13-10-8-9(2-3-11(10)15(17)18)12(16)14-4-1-6-19-7-5-14/h2-3,8H,1,4-7H2
InChIKeyRGYRRFRQSAYZCS-UHFFFAOYSA-N
MW284.70 g/mol
LogP2.11
Rot. Bonds2

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

(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 82780556) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is (3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
PubChem CID82780556
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(Cl)c1)N1CCCOCC1
InChIInChI=1S/C12H13ClN2O4/c13-10-8-9(2-3-11(10)15(17)18)12(16)14-4-1-6-19-7-5-14/h2-3,8H,1,4-7H2
InChIKeyRGYRRFRQSAYZCS-UHFFFAOYSA-N
XLogP2.11
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.11
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

(3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62059401
(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067
(3-chloro-4-nitrophenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 82781380
(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 82780227
(3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 82781748
(3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone
CID 75509483
(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 82775240
(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835760
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436
4-chloro-N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 55797364
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone (CID 82780556) is (3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone is O=C(c1ccc([N+](=O)[O-])c(Cl)c1)N1CCCOCC1.
What is the InChIKey of (3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is RGYRRFRQSAYZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-10-8-9(2-3-11(10)15(17)18)12(16)14-4-1-6-19-7-5-14/h2-3,8H,1,4-7H2.
What are the key properties of (3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone?
(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 284.70 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 82780556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).