1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one

C12H12ClNO4 — CID 56954478

IUPAC1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
SMILESCOc1c([N+](=O)[O-])cc(Cl)c2c1CCC(=O)CC2
InChIInChI=1S/C12H12ClNO4/c1-18-12-9-5-3-7(15)2-4-8(9)10(13)6-11(12)14(16)17/h6H,2-5H2,1H3
InChIKeyIKKYWRVEGKAEMD-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.70
Rot. Bonds2

About 1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one

1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one (PubChem CID 56954478) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
PubChem CID56954478
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
SMILESCOc1c([N+](=O)[O-])cc(Cl)c2c1CCC(=O)CC2
InChIInChI=1S/C12H12ClNO4/c1-18-12-9-5-3-7(15)2-4-8(9)10(13)6-11(12)14(16)17/h6H,2-5H2,1H3
InChIKeyIKKYWRVEGKAEMD-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 1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
The IUPAC name of 1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one (CID 56954478) is 1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one.
What is the SMILES notation for 1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
The canonical SMILES for 1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one is COc1c([N+](=O)[O-])cc(Cl)c2c1CCC(=O)CC2.
What is the InChIKey of 1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
The InChIKey is IKKYWRVEGKAEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-18-12-9-5-3-7(15)2-4-8(9)10(13)6-11(12)14(16)17/h6H,2-5H2,1H3.
What are the key properties of 1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-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 1-chloro-4-methoxy-3-nitro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 56954478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).