N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide

C20H16N2O5 — CID 2888714

IUPACN-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
SMILESC=CCc1cccc2cc(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])c(=O)oc12
InChIInChI=1S/C20H16N2O5/c1-3-5-13-6-4-7-14-11-15(20(24)27-18(13)14)19(23)21-16-9-8-12(2)10-17(16)22(25)26/h3-4,6-11H,1,5H2,2H3,(H,21,23)
InChIKeySUPQWYCRFNECAV-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.99
Rot. Bonds5

About N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide

N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide (PubChem CID 2888714) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
PubChem CID2888714
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC NameN-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
SMILESC=CCc1cccc2cc(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])c(=O)oc12
InChIInChI=1S/C20H16N2O5/c1-3-5-13-6-4-7-14-11-15(20(24)27-18(13)14)19(23)21-16-9-8-12(2)10-17(16)22(25)26/h3-4,6-11H,1,5H2,2H3,(H,21,23)
InChIKeySUPQWYCRFNECAV-UHFFFAOYSA-N
XLogP3.99
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_B(2)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 810659
N-(2-bromophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 611701
3-(2-oxo-8-prop-2-enylchromene-3-carbonyl)-8-prop-2-enylchromen-2-one
CID 56694172
N-(3-hydroxyphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 804653
3-hydroxy-N-(4-methyl-2-nitrophenyl)naphthalene-2-carboxamide
CID 598391
N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 1108271
N-(2-oxo-8-prop-2-enylchromen-3-yl)acetamide
CID 763579
2-oxo-8-prop-2-enyl-N-(1,2,4-triazol-4-yl)chromene-3-carboxamide
CID 21176516
N-cyclohexyl-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 785044
methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate
CID 24762691
N-(2-ethylphenyl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794147
3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one
CID 21239634

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide (CID 2888714) is N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide is C=CCc1cccc2cc(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])c(=O)oc12.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The InChIKey is SUPQWYCRFNECAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-3-5-13-6-4-7-14-11-15(20(24)27-18(13)14)19(23)21-16-9-8-12(2)10-17(16)22(25)26/h3-4,6-11H,1,5H2,2H3,(H,21,23).
What are the key properties of N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide has a molecular weight of 364.36 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide is sourced from PubChem (CID 2888714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).