N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide

C14H16N4O3 — CID 80506891

IUPACN-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESNC(CCNC(=O)c1ccc([N+](=O)[O-])[nH]1)c1ccccc1
InChIInChI=1S/C14H16N4O3/c15-11(10-4-2-1-3-5-10)8-9-16-14(19)12-6-7-13(17-12)18(20)21/h1-7,11,17H,8-9,15H2,(H,16,19)
InChIKeyUJBRALDNSMFKFC-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.74
Rot. Bonds6

About N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide

N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 80506891) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID80506891
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESNC(CCNC(=O)c1ccc([N+](=O)[O-])[nH]1)c1ccccc1
InChIInChI=1S/C14H16N4O3/c15-11(10-4-2-1-3-5-10)8-9-16-14(19)12-6-7-13(17-12)18(20)21/h1-7,11,17H,8-9,15H2,(H,16,19)
InChIKeyUJBRALDNSMFKFC-UHFFFAOYSA-N
XLogP1.74
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 63120540
N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114295664
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
N-(3-amino-3-phenylpropyl)benzamide
CID 80506685
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107847468
N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107321517
N-(3-amino-3-phenylpropyl)-2-ethylbutanamide
CID 80506593
2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373287
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-(3-amino-3-phenylpropyl)-3,5-dihydroxybenzamide
CID 107705147

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide (CID 80506891) is N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide is NC(CCNC(=O)c1ccc([N+](=O)[O-])[nH]1)c1ccccc1.
What is the InChIKey of N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is UJBRALDNSMFKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c15-11(10-4-2-1-3-5-10)8-9-16-14(19)12-6-7-13(17-12)18(20)21/h1-7,11,17H,8-9,15H2,(H,16,19).
What are the key properties of N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide?
N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 80506891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).