(3-methyl-2-nitrobut-1-enyl)cycloheptane

C12H21NO2 — CID 115347820

IUPAC(3-methyl-2-nitrobut-1-enyl)cycloheptane
SMILESCC(C)C(=CC1CCCCCC1)[N+](=O)[O-]
InChIInChI=1S/C12H21NO2/c1-10(2)12(13(14)15)9-11-7-5-3-4-6-8-11/h9-11H,3-8H2,1-2H3
InChIKeyVVCZCDMVNFOXEO-UHFFFAOYSA-N
MW211.31 g/mol
LogP3.77
Rot. Bonds3

About (3-methyl-2-nitrobut-1-enyl)cycloheptane

(3-methyl-2-nitrobut-1-enyl)cycloheptane (PubChem CID 115347820) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is (3-methyl-2-nitrobut-1-enyl)cycloheptane.

Molecular Properties

Compound Name(3-methyl-2-nitrobut-1-enyl)cycloheptane
PubChem CID115347820
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Name(3-methyl-2-nitrobut-1-enyl)cycloheptane
SMILESCC(C)C(=CC1CCCCCC1)[N+](=O)[O-]
InChIInChI=1S/C12H21NO2/c1-10(2)12(13(14)15)9-11-7-5-3-4-6-8-11/h9-11H,3-8H2,1-2H3
InChIKeyVVCZCDMVNFOXEO-UHFFFAOYSA-N
XLogP3.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-(3-methyl-2-nitrobut-1-enyl)oxane
CID 115347625
(4-methyl-2-nitropent-1-enyl)cyclopentane
CID 76948794
[2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane
CID 79335620
2-(cyclodecylmethylidene)-3-methylbutanoic acid
CID 66700134
[2-(chloromethyl)-3-methylbut-1-enyl]cyclopentane
CID 79335501
2-(cyclopentylmethylidene)-N-ethyl-3-methylbutan-1-amine
CID 79339346
(2Z)-2-(cyclopentylmethylidene)-3-methylbutanoic acid
CID 70351288
(Z)-2,5-dimethyl-3-nitrohex-3-ene
CID 115347716
(E)-3-cyclohexyl-2-methylprop-2-enoate
CID 21225952
2-[(E)-4-cyclohexyl-3-nitrobut-3-enyl]-2-methyl-1,3-dioxolane
CID 10880132
[(E)-2-nitrobut-1-enyl]cyclopropane
CID 62313805
4-[(Z)-3-cyclohexyl-2-nitroprop-2-enyl]thiomorpholine
CID 102168301

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-nitrobut-1-enyl)cycloheptane?
The IUPAC name of (3-methyl-2-nitrobut-1-enyl)cycloheptane (CID 115347820) is (3-methyl-2-nitrobut-1-enyl)cycloheptane.
What is the SMILES notation for (3-methyl-2-nitrobut-1-enyl)cycloheptane?
The canonical SMILES for (3-methyl-2-nitrobut-1-enyl)cycloheptane is CC(C)C(=CC1CCCCCC1)[N+](=O)[O-].
What is the InChIKey of (3-methyl-2-nitrobut-1-enyl)cycloheptane?
The InChIKey is VVCZCDMVNFOXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(2)12(13(14)15)9-11-7-5-3-4-6-8-11/h9-11H,3-8H2,1-2H3.
What are the key properties of (3-methyl-2-nitrobut-1-enyl)cycloheptane?
(3-methyl-2-nitrobut-1-enyl)cycloheptane has a molecular weight of 211.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-nitrobut-1-enyl)cycloheptane is sourced from PubChem (CID 115347820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).