1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C12H14ClNO3 — CID 138545435

IUPAC1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCOc1c([N+](=O)[O-])cc(Cl)c2c1CCCCC2
InChIInChI=1S/C12H14ClNO3/c1-17-12-9-6-4-2-3-5-8(9)10(13)7-11(12)14(15)16/h7H,2-6H2,1H3
InChIKeyJCBLYYMZGFQMRQ-UHFFFAOYSA-N
MW255.70 g/mol
LogP3.53
Rot. Bonds2

About 1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene

1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 138545435) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID138545435
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCOc1c([N+](=O)[O-])cc(Cl)c2c1CCCCC2
InChIInChI=1S/C12H14ClNO3/c1-17-12-9-6-4-2-3-5-8(9)10(13)7-11(12)14(15)16/h7H,2-6H2,1H3
InChIKeyJCBLYYMZGFQMRQ-UHFFFAOYSA-N
XLogP3.53
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 53.53
H-Bond Donors ≤ 50
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

2-Methoxy-3,4-dimethyl-1-nitrobenzene
CID 13509014
4-Chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 121446285
1-Chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene
CID 54294573
5-Chloro-3,4-dimethyl-2-(trifluoromethoxy)aniline
CID 54515122
1-Chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene
CID 54561950
1-Chloro-4-methoxy-5-nitro-2-trifluoromethyl-benzene
CID 168197849
2-Nitro-4-chloro-6-methylanisole
CID 22997638
4-Chloro-5,6,8,9-tetrahydro-1-methoxy-2-nitro-7H-benzocyclohepten-7-one
CID 56954478
1-Chloro-2-methyl-5-nitro-4-(trifluoromethoxy)benzene
CID 119003464
1-Chloro-4-(difluoromethoxy)-2-methyl-5-nitrobenzene
CID 119016723
5-Chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 134629633
1-Benzyloxy-2-chloro-3,4-dimethyl-6-nitrobenzene
CID 10637344

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 138545435) is 1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene is COc1c([N+](=O)[O-])cc(Cl)c2c1CCCCC2.
What is the InChIKey of 1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is JCBLYYMZGFQMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-17-12-9-6-4-2-3-5-8(9)10(13)7-11(12)14(15)16/h7H,2-6H2,1H3.
What are the key properties of 1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 255.70 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxy-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 138545435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).