(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

C13H15ClN2O4 — CID 62974499

IUPAC(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCCO1
InChIInChI=1S/C13H15ClN2O4/c1-9-8-15(5-2-6-20-9)13(17)11-7-10(14)3-4-12(11)16(18)19/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyXFCBJQQCKDKDFP-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.50
Rot. Bonds2

About (5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 62974499) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID62974499
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCCO1
InChIInChI=1S/C13H15ClN2O4/c1-9-8-15(5-2-6-20-9)13(17)11-7-10(14)3-4-12(11)16(18)19/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyXFCBJQQCKDKDFP-UHFFFAOYSA-N
XLogP2.50
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.50
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

(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(5-chloro-2-hydrazinylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62967669
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204730
(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611698
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656
(5-chloro-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone
CID 16894667
(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067
[3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968190

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 62974499) is (5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is CC1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCCO1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is XFCBJQQCKDKDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-9-8-15(5-2-6-20-9)13(17)11-7-10(14)3-4-12(11)16(18)19/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of (5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 298.73 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62974499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).