2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

C18H17N3O3 — CID 82212210

IUPAC2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESCOc1ccccc1CNc1ccc2c(c1)OCC(=O)N2CC#N
InChIInChI=1S/C18H17N3O3/c1-23-16-5-3-2-4-13(16)11-20-14-6-7-15-17(10-14)24-12-18(22)21(15)9-8-19/h2-7,10,20H,9,11-12H2,1H3
InChIKeyGGCABKIFLQQWNP-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.56
Rot. Bonds5

About 2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (PubChem CID 82212210) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
PubChem CID82212210
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESCOc1ccccc1CNc1ccc2c(c1)OCC(=O)N2CC#N
InChIInChI=1S/C18H17N3O3/c1-23-16-5-3-2-4-13(16)11-20-14-6-7-15-17(10-14)24-12-18(22)21(15)9-8-19/h2-7,10,20H,9,11-12H2,1H3
InChIKeyGGCABKIFLQQWNP-UHFFFAOYSA-N
XLogP2.56
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-7-[(2-fluorophenyl)methylamino]-1,4-benzoxazin-3-one
CID 82212203
7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 62987889
7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 94946596
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338795
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338486
3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
CID 82309965
3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid
CID 82309966
2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 58005987
7-(benzylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82212148
2-[4-[(2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43231857
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111773505
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383307

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The IUPAC name of 2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (CID 82212210) is 2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is COc1ccccc1CNc1ccc2c(c1)OCC(=O)N2CC#N.
What is the InChIKey of 2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The InChIKey is GGCABKIFLQQWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-23-16-5-3-2-4-13(16)11-20-14-6-7-15-17(10-14)24-12-18(22)21(15)9-8-19/h2-7,10,20H,9,11-12H2,1H3.
What are the key properties of 2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile has a molecular weight of 323.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is sourced from PubChem (CID 82212210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).