2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile

C14H13ClN2O2 — CID 65493021

IUPAC2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CN2C(=O)COc3ccc(Cl)cc32)CC1
InChIInChI=1S/C14H13ClN2O2/c15-10-1-2-12-11(7-10)17(13(18)8-19-12)9-14(3-4-14)5-6-16/h1-2,7H,3-5,8-9H2
InChIKeyQNTLDMZKKCSDQZ-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.76
Rot. Bonds3

About 2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile

2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 65493021) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile
PubChem CID65493021
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CN2C(=O)COc3ccc(Cl)cc32)CC1
InChIInChI=1S/C14H13ClN2O2/c15-10-1-2-12-11(7-10)17(13(18)8-19-12)9-14(3-4-14)5-6-16/h1-2,7H,3-5,8-9H2
InChIKeyQNTLDMZKKCSDQZ-UHFFFAOYSA-N
XLogP2.76
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile with MolForge

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Related Compounds

4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one
CID 65007512
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61388107
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N'-hydroxyethanimidamide
CID 74926473
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645
4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 171678571
6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one
CID 115245618
(4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 31601831
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-pyridinyl)acetamide
CID 6473257
6-chloro-4-(naphthalen-1-ylmethyl)-1,4-benzoxazin-3-one
CID 23411070
3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile
CID 115247785

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile (CID 65493021) is 2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile is N#CCC1(CN2C(=O)COc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is QNTLDMZKKCSDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c15-10-1-2-12-11(7-10)17(13(18)8-19-12)9-14(3-4-14)5-6-16/h1-2,7H,3-5,8-9H2.
What are the key properties of 2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 276.72 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65493021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).