1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide

C13H21N3O4 — CID 61246950

IUPAC1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NC(CO)CC(C)C
InChIInChI=1S/C13H21N3O4/c1-4-15-7-11(16(19)20)6-12(15)13(18)14-10(8-17)5-9(2)3/h6-7,9-10,17H,4-5,8H2,1-3H3,(H,14,18)
InChIKeyJWIWUZQEQXJGFP-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.55
Rot. Bonds7

About 1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide

1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide (PubChem CID 61246950) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
PubChem CID61246950
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NC(CO)CC(C)C
InChIInChI=1S/C13H21N3O4/c1-4-15-7-11(16(19)20)6-12(15)13(18)14-10(8-17)5-9(2)3/h6-7,9-10,17H,4-5,8H2,1-3H3,(H,14,18)
InChIKeyJWIWUZQEQXJGFP-UHFFFAOYSA-N
XLogP1.55
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.55
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

(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 61137766
4-bromo-1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 61247043
N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 80696485
2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43639679
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-1-propylpyrrole-2-carboxamide
CID 61246951
1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide
CID 104981753
1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide
CID 43639717
5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009497
1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-3-propan-2-ylpyrazole-5-carboxamide
CID 61247059

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide?
The IUPAC name of 1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide (CID 61246950) is 1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for 1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide?
The canonical SMILES for 1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide is CCn1cc([N+](=O)[O-])cc1C(=O)NC(CO)CC(C)C.
What is the InChIKey of 1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide?
The InChIKey is JWIWUZQEQXJGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-4-15-7-11(16(19)20)6-12(15)13(18)14-10(8-17)5-9(2)3/h6-7,9-10,17H,4-5,8H2,1-3H3,(H,14,18).
What are the key properties of 1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide?
1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 61246950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).