3-isocyanato-4-methoxy-N-phenylbenzamide

C15H12N2O3 — CID 169352067

IUPAC3-isocyanato-4-methoxy-N-phenylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2)cc1N=C=O
InChIInChI=1S/C15H12N2O3/c1-20-14-8-7-11(9-13(14)16-10-18)15(19)17-12-5-3-2-4-6-12/h2-9H,1H3,(H,17,19)
InChIKeyIHYIYHWPJUJFKX-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.91
Rot. Bonds4

About 3-isocyanato-4-methoxy-N-phenylbenzamide

3-isocyanato-4-methoxy-N-phenylbenzamide (PubChem CID 169352067) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-isocyanato-4-methoxy-N-phenylbenzamide.

Molecular Properties

Compound Name3-isocyanato-4-methoxy-N-phenylbenzamide
PubChem CID169352067
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-isocyanato-4-methoxy-N-phenylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2)cc1N=C=O
InChIInChI=1S/C15H12N2O3/c1-20-14-8-7-11(9-13(14)16-10-18)15(19)17-12-5-3-2-4-6-12/h2-9H,1H3,(H,17,19)
InChIKeyIHYIYHWPJUJFKX-UHFFFAOYSA-N
XLogP2.91
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
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

3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252
4-methoxy-3-phenoxy-N-phenylbenzamide
CID 18626251
CID 170845215
CID 170845215
4-(difluoromethoxy)-3-methoxy-N-phenylbenzamide
CID 2171846
N-(4-anilinophenyl)-3-iodo-4-methoxybenzamide
CID 1010448
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 169354728
4-methoxy-N-phenyl-3-pyrrolidin-1-ylbenzamide
CID 168511942
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
3-anilino-N-(4-fluorophenyl)-4-methoxybenzamide
CID 18626285
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
3-[(2-hydroxy-2-phenylacetyl)amino]-4-methoxy-N-phenylbenzamide
CID 18626235

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-4-methoxy-N-phenylbenzamide?
The IUPAC name of 3-isocyanato-4-methoxy-N-phenylbenzamide (CID 169352067) is 3-isocyanato-4-methoxy-N-phenylbenzamide.
What is the SMILES notation for 3-isocyanato-4-methoxy-N-phenylbenzamide?
The canonical SMILES for 3-isocyanato-4-methoxy-N-phenylbenzamide is COc1ccc(C(=O)Nc2ccccc2)cc1N=C=O.
What is the InChIKey of 3-isocyanato-4-methoxy-N-phenylbenzamide?
The InChIKey is IHYIYHWPJUJFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-20-14-8-7-11(9-13(14)16-10-18)15(19)17-12-5-3-2-4-6-12/h2-9H,1H3,(H,17,19).
What are the key properties of 3-isocyanato-4-methoxy-N-phenylbenzamide?
3-isocyanato-4-methoxy-N-phenylbenzamide has a molecular weight of 268.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-4-methoxy-N-phenylbenzamide is sourced from PubChem (CID 169352067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).