4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

C12H12ClNO4 — CID 121446285

IUPAC4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESCOc1c([N+](=O)[O-])cc(Cl)c2c1CCCC(=O)C2
InChIInChI=1S/C12H12ClNO4/c1-18-12-8-4-2-3-7(15)5-9(8)10(13)6-11(12)14(16)17/h6H,2-5H2,1H3
InChIKeyDSHGVNDYJSJXHC-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.70
Rot. Bonds2

About 4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (PubChem CID 121446285) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
PubChem CID121446285
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESCOc1c([N+](=O)[O-])cc(Cl)c2c1CCCC(=O)C2
InChIInChI=1S/C12H12ClNO4/c1-18-12-8-4-2-3-7(15)5-9(8)10(13)6-11(12)14(16)17/h6H,2-5H2,1H3
InChIKeyDSHGVNDYJSJXHC-UHFFFAOYSA-N
XLogP2.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The IUPAC name of 4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (CID 121446285) is 4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.
What is the SMILES notation for 4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The canonical SMILES for 4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is COc1c([N+](=O)[O-])cc(Cl)c2c1CCCC(=O)C2.
What is the InChIKey of 4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The InChIKey is DSHGVNDYJSJXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-18-12-8-4-2-3-7(15)5-9(8)10(13)6-11(12)14(16)17/h6H,2-5H2,1H3.
What are the key properties of 4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one has a molecular weight of 269.68 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methoxy-2-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 121446285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).