N,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid

C25H31N3O5 — CID 143790727

IUPACN,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid
SMILESCC.CNC(=O)c1ccccc1C.O=C(Nc1ccccc1)C1=CC=CC=C(O)C1.O=NO
InChIInChI=1S/C14H13NO2.C9H11NO.C2H6.HNO2/c16-13-9-5-4-6-11(10-13)14(17)15-12-7-2-1-3-8-12;1-7-5-3-4-6-8(7)9(11)10-2;1-2;2-1-3/h1-9,16H,10H2,(H,15,17);3-6H,1-2H3,(H,10,11);1-2H3;(H,2,3)
InChIKeyJDVACDKORJOKMI-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.48
Rot. Bonds3

About N,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid

N,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid (PubChem CID 143790727) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is N,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid.

Molecular Properties

Compound NameN,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid
PubChem CID143790727
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC NameN,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid
SMILESCC.CNC(=O)c1ccccc1C.O=C(Nc1ccccc1)C1=CC=CC=C(O)C1.O=NO
InChIInChI=1S/C14H13NO2.C9H11NO.C2H6.HNO2/c16-13-9-5-4-6-11(10-13)14(17)15-12-7-2-1-3-8-12;1-7-5-3-4-6-8(7)9(11)10-2;1-2;2-1-3/h1-9,16H,10H2,(H,15,17);3-6H,1-2H3,(H,10,11);1-2H3;(H,2,3)
InChIKeyJDVACDKORJOKMI-UHFFFAOYSA-N
XLogP5.48
TPSA128.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,2-dimethylbenzamide;trifluoroborane
CID 174957672
ethane;2-hydroxy-N-phenylbenzamide
CID 54170056
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814
N-phenyl-2H-pyran-3-carboxamide
CID 21499737
2-methyl-N-(4-sulfanylphenyl)benzamide
CID 143459352
4-[4-[(2-methylbenzoyl)amino]phenyl]-N-phenylpiperazine-1-carboxamide
CID 1056962
nitrous acid;N-phenylacetamide
CID 174797407
2-methyl-N-[4-[(4-phenylbenzoyl)amino]phenyl]benzamide
CID 17251498
ethane;N,2,3-trimethylbenzamide
CID 178108869
2-methyl-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 1333349
N-[3-(cyclopropanecarbonylamino)phenyl]-2-methylbenzamide
CID 39991684
2-hydroxy-N-phenylbenzamide
CID 157209959

Frequently Asked Questions

What is the IUPAC name of N,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid?
The IUPAC name of N,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid (CID 143790727) is N,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid.
What is the SMILES notation for N,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid?
The canonical SMILES for N,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid is CC.CNC(=O)c1ccccc1C.O=C(Nc1ccccc1)C1=CC=CC=C(O)C1.O=NO.
What is the InChIKey of N,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid?
The InChIKey is JDVACDKORJOKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2.C9H11NO.C2H6.HNO2/c16-13-9-5-4-6-11(10-13)14(17)15-12-7-2-1-3-8-12;1-7-5-3-4-6-8(7)9(11)10-2;1-2;2-1-3/h1-9,16H,10H2,(H,15,17);3-6H,1-2H3,(H,10,11);1-2H3;(H,2,3).
What are the key properties of N,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid?
N,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid has a molecular weight of 453.54 g/mol, XLogP of 5.48, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethylbenzamide;ethane;6-hydroxy-N-phenylcyclohepta-1,3,5-triene-1-carboxamide;nitrous acid is sourced from PubChem (CID 143790727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).