4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine

C12H13ClN2O3 — CID 121446344

IUPAC4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine
SMILESCOc1c([N+](=O)[O-])cc(Cl)c2c1CCCC(N)=C2
InChIInChI=1S/C12H13ClN2O3/c1-18-12-8-4-2-3-7(14)5-9(8)10(13)6-11(12)15(16)17/h5-6H,2-4,14H2,1H3
InChIKeySBAIWAIRDTYALI-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.89
Rot. Bonds2

About 4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine

4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine (PubChem CID 121446344) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine.

Molecular Properties

Compound Name4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine
PubChem CID121446344
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine
SMILESCOc1c([N+](=O)[O-])cc(Cl)c2c1CCCC(N)=C2
InChIInChI=1S/C12H13ClN2O3/c1-18-12-8-4-2-3-7(14)5-9(8)10(13)6-11(12)15(16)17/h5-6H,2-4,14H2,1H3
InChIKeySBAIWAIRDTYALI-UHFFFAOYSA-N
XLogP2.89
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.89
H-Bond Donors ≤ 51
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

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1-Chloro-2,3-dimethyl-5-nitro-4-(trifluoromethoxy)benzene
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2-(2-Chloro-5-methoxy-4-nitrophenyl)-N-(4-fluorobenzyl)methanamine
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2-(2-Chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine
CID 141319321
2-(2-Chloro-5-methoxy-4-nitrophenyl)-3-(3-fluorophenyl)propan-1-amine
CID 141319323
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-4-(difluoromethoxy)-2-methyl-5-nitrobenzene
CID 119016723
5-Chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 134629633
1-Chloro-4-methoxy-2-methyl-5-nitrobenzene
CID 15864566

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine?
The IUPAC name of 4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine (CID 121446344) is 4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine.
What is the SMILES notation for 4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine?
The canonical SMILES for 4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine is COc1c([N+](=O)[O-])cc(Cl)c2c1CCCC(N)=C2.
What is the InChIKey of 4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine?
The InChIKey is SBAIWAIRDTYALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-18-12-8-4-2-3-7(14)5-9(8)10(13)6-11(12)15(16)17/h5-6H,2-4,14H2,1H3.
What are the key properties of 4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine?
4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine has a molecular weight of 268.70 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methoxy-2-nitro-8,9-dihydro-7H-benzo[7]annulen-6-amine is sourced from PubChem (CID 121446344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).