1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one

C16H15ClN2O3 — CID 162785192

IUPAC1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one
SMILESCc1[nH]c(-c2cc([N+](=O)[O-])ccc2Cl)c2c1C(=O)CCCC2
InChIInChI=1S/C16H15ClN2O3/c1-9-15-11(4-2-3-5-14(15)20)16(18-9)12-8-10(19(21)22)6-7-13(12)17/h6-8,18H,2-5H2,1H3
InChIKeyYATJVZUGSFDAQH-UHFFFAOYSA-N
MW318.76 g/mol
LogP4.46
Rot. Bonds2

About 1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one

1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one (PubChem CID 162785192) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one
PubChem CID162785192
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one
SMILESCc1[nH]c(-c2cc([N+](=O)[O-])ccc2Cl)c2c1C(=O)CCCC2
InChIInChI=1S/C16H15ClN2O3/c1-9-15-11(4-2-3-5-14(15)20)16(18-9)12-8-10(19(21)22)6-7-13(12)17/h6-8,18H,2-5H2,1H3
InChIKeyYATJVZUGSFDAQH-UHFFFAOYSA-N
XLogP4.46
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1,3,5-trichloro-2-(2-chloro-5-nitrophenyl)benzene
CID 134630362
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide
CID 144972005
(5S)-5-(2-chloro-5-nitrophenyl)pyrrolidin-2-one
CID 129411077
2-(2-chloro-5-nitrophenyl)-5-methylpyridine
CID 66878225
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
7-nitro-2,3,4,10-tetrahydro-1H-acridin-9-one
CID 6324703
1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene
CID 21120226
7-nitro-2,3,4,9-tetrahydro-1H-carbazole
CID 15621612
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
2-(2-chloro-5-nitrophenyl)furan
CID 15318128
2,3-dichloro-6-nitronaphthalene-1,4-dione
CID 12883018

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one (CID 162785192) is 1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one is Cc1[nH]c(-c2cc([N+](=O)[O-])ccc2Cl)c2c1C(=O)CCCC2.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one?
The InChIKey is YATJVZUGSFDAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-9-15-11(4-2-3-5-14(15)20)16(18-9)12-8-10(19(21)22)6-7-13(12)17/h6-8,18H,2-5H2,1H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one?
1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one has a molecular weight of 318.76 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one is sourced from PubChem (CID 162785192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).