4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide

C18H15N3O5 — CID 42949730

IUPAC4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide
SMILESCc1cc(=O)oc2cc(NCc3ccc(C(N)=O)cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C18H15N3O5/c1-10-6-17(22)26-16-8-13(4-5-14(10)16)20-9-12-3-2-11(18(19)23)7-15(12)21(24)25/h2-8,20H,9H2,1H3,(H2,19,23)
InChIKeyHWASUHGBKPNSEN-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.72
Rot. Bonds5

About 4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide

4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide (PubChem CID 42949730) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide
PubChem CID42949730
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide
SMILESCc1cc(=O)oc2cc(NCc3ccc(C(N)=O)cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C18H15N3O5/c1-10-6-17(22)26-16-8-13(4-5-14(10)16)20-9-12-3-2-11(18(19)23)7-15(12)21(24)25/h2-8,20H,9H2,1H3,(H2,19,23)
InChIKeyHWASUHGBKPNSEN-UHFFFAOYSA-N
XLogP2.72
TPSA128.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate
CID 33473943
2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile
CID 42919621
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
4-ethyl-3-nitrobenzamide
CID 57169483
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-[(4-methyl-3-nitrophenyl)methylamino]benzamide
CID 43760410
3-[(3-methyl-4-nitroanilino)methyl]benzamide
CID 60969386
1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea
CID 110749119
3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide
CID 99165222
4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide
CID 56803428
2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide
CID 91642273
6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one
CID 9346652

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide (CID 42949730) is 4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide is Cc1cc(=O)oc2cc(NCc3ccc(C(N)=O)cc3[N+](=O)[O-])ccc12.
What is the InChIKey of 4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide?
The InChIKey is HWASUHGBKPNSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-10-6-17(22)26-16-8-13(4-5-14(10)16)20-9-12-3-2-11(18(19)23)7-15(12)21(24)25/h2-8,20H,9H2,1H3,(H2,19,23).
What are the key properties of 4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide?
4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide has a molecular weight of 353.33 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide is sourced from PubChem (CID 42949730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).