5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide

C18H17N3O5 — CID 47858544

IUPAC5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
SMILESC=CCNC(=O)c1ccc(NC(=O)c2cc(OC)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O5/c1-3-10-19-17(22)12-4-6-13(7-5-12)20-18(23)15-11-14(26-2)8-9-16(15)21(24)25/h3-9,11H,1,10H2,2H3,(H,19,22)(H,20,23)
InChIKeyKMIKYLRPSNIWMY-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.77
Rot. Bonds7

About 5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide

5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide (PubChem CID 47858544) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
PubChem CID47858544
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
SMILESC=CCNC(=O)c1ccc(NC(=O)c2cc(OC)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O5/c1-3-10-19-17(22)12-4-6-13(7-5-12)20-18(23)15-11-14(26-2)8-9-16(15)21(24)25/h3-9,11H,1,10H2,2H3,(H,19,22)(H,20,23)
InChIKeyKMIKYLRPSNIWMY-UHFFFAOYSA-N
XLogP2.77
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696
N-(4-fluorophenyl)-5-methoxy-2-nitrobenzamide
CID 47844867
5-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 47847255
dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 47845357
5-methoxy-2-nitro-N-pyridin-3-ylbenzamide
CID 47401859
5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide
CID 59848994
4-N-(4-acetamidophenyl)-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043595
2-hydroxy-5-methoxy-N-(4-nitrophenyl)benzamide
CID 10968180
2-methoxy-1-(5-methoxy-2-nitrophenyl)ethanone
CID 21275738
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249801
N-(4-ethyl-3-nitrophenyl)-2,5-dimethoxybenzamide
CID 86925249

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide?
The IUPAC name of 5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide (CID 47858544) is 5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide is C=CCNC(=O)c1ccc(NC(=O)c2cc(OC)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide?
The InChIKey is KMIKYLRPSNIWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-3-10-19-17(22)12-4-6-13(7-5-12)20-18(23)15-11-14(26-2)8-9-16(15)21(24)25/h3-9,11H,1,10H2,2H3,(H,19,22)(H,20,23).
What are the key properties of 5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide?
5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide has a molecular weight of 355.35 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 47858544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).