6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane

C16H23ClN2O2 — CID 67408052

IUPAC6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane
SMILESCCCCC(C)CC.NC(=O)c1noc2cc(Cl)ccc12
InChIInChI=1S/C8H5ClN2O2.C8H18/c9-4-1-2-5-6(3-4)13-11-7(5)8(10)12;1-4-6-7-8(3)5-2/h1-3H,(H2,10,12);8H,4-7H2,1-3H3
InChIKeyPMKNYLGFLARELG-UHFFFAOYSA-N
MW310.82 g/mol
LogP4.80
Rot. Bonds5

About 6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane

6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane (PubChem CID 67408052) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane.

Molecular Properties

Compound Name6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane
PubChem CID67408052
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane
SMILESCCCCC(C)CC.NC(=O)c1noc2cc(Cl)ccc12
InChIInChI=1S/C8H5ClN2O2.C8H18/c9-4-1-2-5-6(3-4)13-11-7(5)8(10)12;1-4-6-7-8(3)5-2/h1-3H,(H2,10,12);8H,4-7H2,1-3H3
InChIKeyPMKNYLGFLARELG-UHFFFAOYSA-N
XLogP4.80
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-chloro-1,2-benzoxazole-3-carboxylate
CID 10823088
[6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
CID 19886723
(6-chloro-1,2-benzoxazol-3-yl) N,N-dimethylcarbamate
CID 2726311
(2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7197212
1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one
CID 115808509
N-(2-amino-5-chlorophenyl)-2-ethylhexanamide
CID 43125435
1,4-dichloro-2-(2-methylhexyl)benzene
CID 174519359
1-(2-amino-4-chlorophenyl)-3-methylpentan-1-one
CID 64914013
2-amino-4-chloro-N-methyl-N-(2-methylbutyl)benzamide
CID 43295321
4-hydroxybenzoic acid;3-methylheptane
CID 66663294
3-methylheptane;oxotitanium
CID 174602327
3-methylheptane;nickel
CID 158967838

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane?
The IUPAC name of 6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane (CID 67408052) is 6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane.
What is the SMILES notation for 6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane?
The canonical SMILES for 6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane is CCCCC(C)CC.NC(=O)c1noc2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane?
The InChIKey is PMKNYLGFLARELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2.C8H18/c9-4-1-2-5-6(3-4)13-11-7(5)8(10)12;1-4-6-7-8(3)5-2/h1-3H,(H2,10,12);8H,4-7H2,1-3H3.
What are the key properties of 6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane?
6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane has a molecular weight of 310.82 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,2-benzoxazole-3-carboxamide;3-methylheptane is sourced from PubChem (CID 67408052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).