1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene

C13H16ClNO3 — CID 81166721

IUPAC1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene
SMILESCOc1cc(CCC(Cl)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClNO3/c1-18-12-7-9(6-11(8-12)15(16)17)2-5-13(14)10-3-4-10/h6-8,10,13H,2-5H2,1H3
InChIKeyRFRHVEGDMQKDKI-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.55
Rot. Bonds6

About 1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene

1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene (PubChem CID 81166721) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene
PubChem CID81166721
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene
SMILESCOc1cc(CCC(Cl)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClNO3/c1-18-12-7-9(6-11(8-12)15(16)17)2-5-13(14)10-3-4-10/h6-8,10,13H,2-5H2,1H3
InChIKeyRFRHVEGDMQKDKI-UHFFFAOYSA-N
XLogP3.55
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187
1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene
CID 112649037
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine
CID 81151807
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887
2-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-ol
CID 81165740
1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 81166533
(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol
CID 81166124
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene
CID 63353069
2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide
CID 81150215
4-[(3-methoxy-5-nitrophenyl)methyl-methylamino]cyclohexan-1-one
CID 81144978

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene?
The IUPAC name of 1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene (CID 81166721) is 1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene.
What is the SMILES notation for 1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene?
The canonical SMILES for 1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene is COc1cc(CCC(Cl)C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene?
The InChIKey is RFRHVEGDMQKDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-12-7-9(6-11(8-12)15(16)17)2-5-13(14)10-3-4-10/h6-8,10,13H,2-5H2,1H3.
What are the key properties of 1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene?
1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene has a molecular weight of 269.73 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene is sourced from PubChem (CID 81166721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).