7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one

C17H14Cl2N2O4 — CID 156693228

IUPAC7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCN1C(=O)CCCc2cc(Oc3c(Cl)cc([N+](=O)[O-])cc3Cl)ccc21
InChIInChI=1S/C17H14Cl2N2O4/c1-20-15-6-5-12(7-10(15)3-2-4-16(20)22)25-17-13(18)8-11(21(23)24)9-14(17)19/h5-9H,2-4H2,1H3
InChIKeyZYXXDHUHSLJKKX-UHFFFAOYSA-N
MW381.22 g/mol
LogP4.99
Rot. Bonds3

About 7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one

7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 156693228) has the molecular formula C17H14Cl2N2O4 and a molecular weight of 381.22 g/mol. Its IUPAC name is 7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID156693228
Molecular FormulaC17H14Cl2N2O4
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Name7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCN1C(=O)CCCc2cc(Oc3c(Cl)cc([N+](=O)[O-])cc3Cl)ccc21
InChIInChI=1S/C17H14Cl2N2O4/c1-20-15-6-5-12(7-10(15)3-2-4-16(20)22)25-17-13(18)8-11(21(23)24)9-14(17)19/h5-9H,2-4H2,1H3
InChIKeyZYXXDHUHSLJKKX-UHFFFAOYSA-N
XLogP4.99
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 54.99
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

7-hydroxy-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 83853018
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline
CID 175701293
6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 175219700
5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride
CID 15541442
2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891272
1-methyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one
CID 133453952
1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289
5-(2,6-dichloro-4-nitrophenoxy)-1-methyl-3-propan-2-ylpyridin-2-one
CID 164765740
6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 175207480
1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene
CID 10320941
5-(2-chloro-6-methyl-4-nitrophenoxy)-2-hydroxybenzaldehyde
CID 18614284

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one (CID 156693228) is 7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one is CN1C(=O)CCCc2cc(Oc3c(Cl)cc([N+](=O)[O-])cc3Cl)ccc21.
What is the InChIKey of 7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is ZYXXDHUHSLJKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4/c1-20-15-6-5-12(7-10(15)3-2-4-16(20)22)25-17-13(18)8-11(21(23)24)9-14(17)19/h5-9H,2-4H2,1H3.
What are the key properties of 7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 381.22 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 156693228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).