N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide

C12H20N4O3 — CID 63193894

IUPACN-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)NC(C)(C)CN
InChIInChI=1S/C12H20N4O3/c1-4-5-15-7-9(16(18)19)6-10(15)11(17)14-12(2,3)8-13/h6-7H,4-5,8,13H2,1-3H3,(H,14,17)
InChIKeyAZMCUTGNLYJYQQ-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.27
Rot. Bonds6

About N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide

N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide (PubChem CID 63193894) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide
PubChem CID63193894
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC NameN-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)NC(C)(C)CN
InChIInChI=1S/C12H20N4O3/c1-4-5-15-7-9(16(18)19)6-10(15)11(17)14-12(2,3)8-13/h6-7H,4-5,8,13H2,1-3H3,(H,14,17)
InChIKeyAZMCUTGNLYJYQQ-UHFFFAOYSA-N
XLogP1.27
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.27
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'}

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Related Compounds

N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 65112364
N-(4-hydroxyphenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 43639974
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 61400273
(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104964809
N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 64912418
N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide
CID 115318930
N-(4-ethyl-1H-pyrazol-5-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 104620293
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
2-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 43618479
N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 102820496
N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 80696485

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide?
The IUPAC name of N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide (CID 63193894) is N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide?
The canonical SMILES for N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide is CCCn1cc([N+](=O)[O-])cc1C(=O)NC(C)(C)CN.
What is the InChIKey of N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide?
The InChIKey is AZMCUTGNLYJYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-5-15-7-9(16(18)19)6-10(15)11(17)14-12(2,3)8-13/h6-7H,4-5,8,13H2,1-3H3,(H,14,17).
What are the key properties of N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide?
N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide has a molecular weight of 268.32 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 63193894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).