methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate

C13H12N2O5 — CID 177382504

IUPACmethyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1coc2cc(OC)ccc2c1=O
InChIInChI=1S/C13H12N2O5/c1-18-9-3-4-10-11(5-9)20-7-8(12(10)16)6-14-15-13(17)19-2/h3-7H,1-2H3,(H,15,17)/b14-6+
InChIKeyBKWKWSHLVUXNEE-MKMNVTDBSA-N
MW276.25 g/mol
LogP1.49
Rot. Bonds3

About methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate

methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate (PubChem CID 177382504) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate
PubChem CID177382504
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Namemethyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1coc2cc(OC)ccc2c1=O
InChIInChI=1S/C13H12N2O5/c1-18-9-3-4-10-11(5-9)20-7-8(12(10)16)6-14-15-13(17)19-2/h3-7H,1-2H3,(H,15,17)/b14-6+
InChIKeyBKWKWSHLVUXNEE-MKMNVTDBSA-N
XLogP1.49
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea
CID 936348
[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea
CID 6878010
7-methoxy-3-[(pyridin-2-ylhydrazinylidene)methyl]chromen-4-one
CID 70622612
N-(4-methoxyphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]oxamide
CID 51060763
(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate
CID 6953675
3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate
CID 139086784
3-hydroxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide
CID 155490492
methyl N-[(2,5-dimethoxyphenyl)methylideneamino]carbamate
CID 5087461
N-(7-methoxy-4-oxochromen-3-yl)-2-oxoacetamide
CID 88798490
(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile
CID 71657405
S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate
CID 71656227
[(Z)-(4-oxochromen-3-yl)methylideneamino]urea
CID 5395362

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate (CID 177382504) is methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate is COC(=O)N/N=C/c1coc2cc(OC)ccc2c1=O.
What is the InChIKey of methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate?
The InChIKey is BKWKWSHLVUXNEE-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-18-9-3-4-10-11(5-9)20-7-8(12(10)16)6-14-15-13(17)19-2/h3-7H,1-2H3,(H,15,17)/b14-6+.
What are the key properties of methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate?
methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate has a molecular weight of 276.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate is sourced from PubChem (CID 177382504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).