1-(3-isocyanatopropyl)-4-methoxybenzene

C11H13NO2 — CID 23330929

IUPAC1-(3-isocyanatopropyl)-4-methoxybenzene
SMILESCOc1ccc(CCCN=C=O)cc1
InChIInChI=1S/C11H13NO2/c1-14-11-6-4-10(5-7-11)3-2-8-12-9-13/h4-7H,2-3,8H2,1H3
InChIKeyJXCCJQZEUIHNCB-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.96
Rot. Bonds5

About 1-(3-isocyanatopropyl)-4-methoxybenzene

1-(3-isocyanatopropyl)-4-methoxybenzene (PubChem CID 23330929) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(3-isocyanatopropyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(3-isocyanatopropyl)-4-methoxybenzene
PubChem CID23330929
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-(3-isocyanatopropyl)-4-methoxybenzene
SMILESCOc1ccc(CCCN=C=O)cc1
InChIInChI=1S/C11H13NO2/c1-14-11-6-4-10(5-7-11)3-2-8-12-9-13/h4-7H,2-3,8H2,1H3
InChIKeyJXCCJQZEUIHNCB-UHFFFAOYSA-N
XLogP1.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene
CID 95442871
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 3029814
1-methoxy-4-(4-methoxybutyl)benzene
CID 18345059
4-(4-methoxyphenyl)butan-1-amine;hydrochloride
CID 22715047
6-(4-methoxyphenyl)hexane-1-thiol
CID 10799192
5-(4-methoxyphenyl)pentan-1-amine
CID 11507342
ethane;1-methoxy-4-(4-methoxybutyl)benzene
CID 143283222
10-(4-methoxyphenyl)decan-1-amine
CID 70566558
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
5-(4-methoxyphenyl)pentanamide
CID 134389506

Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanatopropyl)-4-methoxybenzene?
The IUPAC name of 1-(3-isocyanatopropyl)-4-methoxybenzene (CID 23330929) is 1-(3-isocyanatopropyl)-4-methoxybenzene.
What is the SMILES notation for 1-(3-isocyanatopropyl)-4-methoxybenzene?
The canonical SMILES for 1-(3-isocyanatopropyl)-4-methoxybenzene is COc1ccc(CCCN=C=O)cc1.
What is the InChIKey of 1-(3-isocyanatopropyl)-4-methoxybenzene?
The InChIKey is JXCCJQZEUIHNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-14-11-6-4-10(5-7-11)3-2-8-12-9-13/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-(3-isocyanatopropyl)-4-methoxybenzene?
1-(3-isocyanatopropyl)-4-methoxybenzene has a molecular weight of 191.23 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanatopropyl)-4-methoxybenzene is sourced from PubChem (CID 23330929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).