N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide

C12H19N3O4 — CID 54993693

IUPACN-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide
SMILESCCC(CC)N(CCO)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H19N3O4/c1-3-9(4-2)14(5-6-16)12(17)11-7-10(8-13-11)15(18)19/h7-9,13,16H,3-6H2,1-2H3
InChIKeyPXMVOBQHVCJURT-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.55
Rot. Bonds7

About N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide

N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide (PubChem CID 54993693) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide
PubChem CID54993693
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC NameN-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide
SMILESCCC(CC)N(CCO)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H19N3O4/c1-3-9(4-2)14(5-6-16)12(17)11-7-10(8-13-11)15(18)19/h7-9,13,16H,3-6H2,1-2H3
InChIKeyPXMVOBQHVCJURT-UHFFFAOYSA-N
XLogP1.55
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
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-(3-hydroxypropyl)-4-nitro-N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 54916992
2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
CID 60829903
N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 43394223
N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 63731145
N-(2-hydroxyethyl)-5-nitro-N-pentan-3-ylthiophene-2-carboxamide
CID 54994566
2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 121003673
2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
CID 103802930
2-[methyl(2-methylbutyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796134
methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 54943132
3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
CID 107728479
N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
CID 28741041

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide (CID 54993693) is N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide is CCC(CC)N(CCO)C(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide?
The InChIKey is PXMVOBQHVCJURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-9(4-2)14(5-6-16)12(17)11-7-10(8-13-11)15(18)19/h7-9,13,16H,3-6H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide?
N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide has a molecular weight of 269.30 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 54993693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).