1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene

C12H13N — CID 84654155

IUPAC1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene
SMILES[C-]#[N+]CC1(c2cccc(C)c2)CC1
InChIInChI=1S/C12H13N/c1-10-4-3-5-11(8-10)12(6-7-12)9-13-2/h3-5,8H,6-7,9H2,1H3
InChIKeyOMQSWCGOHPAGHH-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.95
Rot. Bonds2

About 1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene

1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene (PubChem CID 84654155) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene
PubChem CID84654155
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene
SMILES[C-]#[N+]CC1(c2cccc(C)c2)CC1
InChIInChI=1S/C12H13N/c1-10-4-3-5-11(8-10)12(6-7-12)9-13-2/h3-5,8H,6-7,9H2,1H3
InChIKeyOMQSWCGOHPAGHH-UHFFFAOYSA-N
XLogP2.95
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[1-(3-methylphenyl)cyclopropyl]methanol
CID 55253193
1-fluoro-3-[1-(isocyanomethyl)cyclobutyl]benzene
CID 105443630
1-[1-(isocyanomethyl)cyclopentyl]-4-methylbenzene
CID 105452335
ethane;2-[1-(3-methylphenyl)cyclopropyl]acetic acid
CID 170751280
4-ethyl-4-(3-methylphenyl)oxane
CID 143442460
ethane;4-ethyl-4-(3-methylphenyl)oxane
CID 143442459
[4-(3-methylphenyl)thian-4-yl]methanamine
CID 83822688
N-[[1-(3-methylphenyl)cyclobutyl]methyl]ethanamine
CID 62596821
1-[[1-(3-methylphenyl)cyclopentyl]methyl]piperazine
CID 82132559
N-methyl-1-[4-(3-methylphenyl)oxan-4-yl]methanamine
CID 62596266
1-methyl-3-[1-(3-methylphenyl)cyclohexyl]benzene
CID 19798314
2-[1-(3-methylphenyl)cyclopropyl]propan-2-amine
CID 83673809

Frequently Asked Questions

What is the IUPAC name of 1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene?
The IUPAC name of 1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene (CID 84654155) is 1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene.
What is the SMILES notation for 1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene?
The canonical SMILES for 1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene is [C-]#[N+]CC1(c2cccc(C)c2)CC1.
What is the InChIKey of 1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene?
The InChIKey is OMQSWCGOHPAGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-10-4-3-5-11(8-10)12(6-7-12)9-13-2/h3-5,8H,6-7,9H2,1H3.
What are the key properties of 1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene?
1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene has a molecular weight of 171.24 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(isocyanomethyl)cyclopropyl]-3-methylbenzene is sourced from PubChem (CID 84654155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).