1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene

C15H16ClNO3 — CID 117473987

IUPAC1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
SMILESCOc1c(Cl)cc(C2(N=C=O)CC2)cc1OCC1CC1
InChIInChI=1S/C15H16ClNO3/c1-19-14-12(16)6-11(15(4-5-15)17-9-18)7-13(14)20-8-10-2-3-10/h6-7,10H,2-5,8H2,1H3
InChIKeyKTCJDVSMCSOFTI-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.46
Rot. Bonds6

About 1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene

1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene (PubChem CID 117473987) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
PubChem CID117473987
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
SMILESCOc1c(Cl)cc(C2(N=C=O)CC2)cc1OCC1CC1
InChIInChI=1S/C15H16ClNO3/c1-19-14-12(16)6-11(15(4-5-15)17-9-18)7-13(14)20-8-10-2-3-10/h6-7,10H,2-5,8H2,1H3
InChIKeyKTCJDVSMCSOFTI-UHFFFAOYSA-N
XLogP3.46
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene
CID 117471226
1-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]cyclopentan-1-amine
CID 117476556
1-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexan-1-amine
CID 117494486
1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117492693
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene
CID 84798870
4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene
CID 117471217
2-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]propanoic acid
CID 117458340
2-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-N-methylethanamine
CID 117428032
1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117422754
3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid
CID 117497807
4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
CID 117373591

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene?
The IUPAC name of 1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene (CID 117473987) is 1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene.
What is the SMILES notation for 1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene?
The canonical SMILES for 1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene is COc1c(Cl)cc(C2(N=C=O)CC2)cc1OCC1CC1.
What is the InChIKey of 1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene?
The InChIKey is KTCJDVSMCSOFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-19-14-12(16)6-11(15(4-5-15)17-9-18)7-13(14)20-8-10-2-3-10/h6-7,10H,2-5,8H2,1H3.
What are the key properties of 1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene?
1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene has a molecular weight of 293.75 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene is sourced from PubChem (CID 117473987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).