[4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate

C19H15N3O5 — CID 9455599

IUPAC[4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate
SMILESCc1cccc(C(=O)Nc2ccc(OC(=O)c3cc([N+](=O)[O-])c[nH]3)cc2)c1
InChIInChI=1S/C19H15N3O5/c1-12-3-2-4-13(9-12)18(23)21-14-5-7-16(8-6-14)27-19(24)17-10-15(11-20-17)22(25)26/h2-11,20H,1H3,(H,21,23)
InChIKeyQHKGYPMMQFBKNP-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.70
Rot. Bonds5

About [4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate

[4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate (PubChem CID 9455599) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is [4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate
PubChem CID9455599
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Name[4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate
SMILESCc1cccc(C(=O)Nc2ccc(OC(=O)c3cc([N+](=O)[O-])c[nH]3)cc2)c1
InChIInChI=1S/C19H15N3O5/c1-12-3-2-4-13(9-12)18(23)21-14-5-7-16(8-6-14)27-19(24)17-10-15(11-20-17)22(25)26/h2-11,20H,1H3,(H,21,23)
InChIKeyQHKGYPMMQFBKNP-UHFFFAOYSA-N
XLogP3.70
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277
[4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate
CID 9455517
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide
CID 5152612
[4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate
CID 9455607
N-(4-acetamidophenyl)-3-methylbenzamide
CID 730082
3-methyl-N-[4-[[1-(4-nitrophenyl)ethylideneamino]carbamoyl]phenyl]benzamide
CID 3328905
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate
CID 19176314
3-methyl-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097596
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466
(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate
CID 3916843

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate?
The IUPAC name of [4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate (CID 9455599) is [4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate is Cc1cccc(C(=O)Nc2ccc(OC(=O)c3cc([N+](=O)[O-])c[nH]3)cc2)c1.
What is the InChIKey of [4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate?
The InChIKey is QHKGYPMMQFBKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5/c1-12-3-2-4-13(9-12)18(23)21-14-5-7-16(8-6-14)27-19(24)17-10-15(11-20-17)22(25)26/h2-11,20H,1H3,(H,21,23).
What are the key properties of [4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate?
[4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate has a molecular weight of 365.35 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9455599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).