N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide

C12H20N4O3 — CID 81485800

IUPACN-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESCC(C)CC(C)(CN)NC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H20N4O3/c1-8(2)5-12(3,7-13)15-11(17)10-4-9(6-14-10)16(18)19/h4,6,8,14H,5,7,13H2,1-3H3,(H,15,17)
InChIKeyNATDELCFOKJQBL-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.42
Rot. Bonds6

About N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide

N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 81485800) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID81485800
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC NameN-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESCC(C)CC(C)(CN)NC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H20N4O3/c1-8(2)5-12(3,7-13)15-11(17)10-4-9(6-14-10)16(18)19/h4,6,8,14H,5,7,13H2,1-3H3,(H,15,17)
InChIKeyNATDELCFOKJQBL-UHFFFAOYSA-N
XLogP1.42
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.42
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-(1-amino-2-cyclopropylpropan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 81485746
N-(1-amino-2,4-dimethylpentan-2-yl)-2-methyl-5-nitropyridine-3-carboxamide
CID 119599446
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 113354459
N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide
CID 115309751
ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
CID 61344417
N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119599327
N-(1-amino-2,4-dimethylpentan-2-yl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103807191
2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide
CID 119598454
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 115364680
methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
CID 43408669
N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 63731145

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide (CID 81485800) is N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide is CC(C)CC(C)(CN)NC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is NATDELCFOKJQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(2)5-12(3,7-13)15-11(17)10-4-9(6-14-10)16(18)19/h4,6,8,14H,5,7,13H2,1-3H3,(H,15,17).
What are the key properties of N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide?
N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 268.32 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 81485800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).