4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid

C18H15N3O4 — CID 91349117

IUPAC4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid
SMILESN#Cc1ccc(C(=O)Nc2ccc(C(CCC(=O)O)N=O)cc2)cc1
InChIInChI=1S/C18H15N3O4/c19-11-12-1-3-14(4-2-12)18(24)20-15-7-5-13(6-8-15)16(21-25)9-10-17(22)23/h1-8,16H,9-10H2,(H,20,24)(H,22,23)
InChIKeyDHNOSDXNTPQYIB-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.48
Rot. Bonds7

About 4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid

4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid (PubChem CID 91349117) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid.

Molecular Properties

Compound Name4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid
PubChem CID91349117
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid
SMILESN#Cc1ccc(C(=O)Nc2ccc(C(CCC(=O)O)N=O)cc2)cc1
InChIInChI=1S/C18H15N3O4/c19-11-12-1-3-14(4-2-12)18(24)20-15-7-5-13(6-8-15)16(21-25)9-10-17(22)23/h1-8,16H,9-10H2,(H,20,24)(H,22,23)
InChIKeyDHNOSDXNTPQYIB-UHFFFAOYSA-N
XLogP3.48
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(3-fluorobenzoyl)amino]phenyl]-4-nitrosobutanoic acid
CID 91473317
4-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049994
N-(4-cyanophenyl)-4-hydrazinylbenzamide
CID 55052706
N-(4-cyanophenyl)-4-(2-methylpropanoylamino)benzamide
CID 977438
N-[4-[(4-cyanophenyl)diazenyl]phenyl]benzamide
CID 58861214
4-N-(4-cyanophenyl)-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 109045241
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
4-cyano-N-(4-phenylmethoxyphenyl)benzamide
CID 40610982
4-N-(2-cyanophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109050250
4-cyano-N-[(3R)-3-hydroxy-3-phenylpropyl]benzamide
CID 96568296
4-cyano-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 46799159

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid?
The IUPAC name of 4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid (CID 91349117) is 4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid.
What is the SMILES notation for 4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid?
The canonical SMILES for 4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid is N#Cc1ccc(C(=O)Nc2ccc(C(CCC(=O)O)N=O)cc2)cc1.
What is the InChIKey of 4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid?
The InChIKey is DHNOSDXNTPQYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c19-11-12-1-3-14(4-2-12)18(24)20-15-7-5-13(6-8-15)16(21-25)9-10-17(22)23/h1-8,16H,9-10H2,(H,20,24)(H,22,23).
What are the key properties of 4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid?
4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid has a molecular weight of 337.34 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid is sourced from PubChem (CID 91349117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).