N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

C14H22N4O3 — CID 93451475

IUPACN-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)N[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C14H22N4O3/c1-9(2)17-8-10(18(20)21)7-13(17)14(19)16-12-6-4-3-5-11(12)15/h7-9,11-12H,3-6,15H2,1-2H3,(H,16,19)/t11-,12-/m1/s1
InChIKeyDJNVJKNMXHWJRU-VXGBXAGGSA-N
MW294.36 g/mol
LogP1.98
Rot. Bonds4

About N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 93451475) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID93451475
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC NameN-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)N[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C14H22N4O3/c1-9(2)17-8-10(18(20)21)7-13(17)14(19)16-12-6-4-3-5-11(12)15/h7-9,11-12H,3-6,15H2,1-2H3,(H,16,19)/t11-,12-/m1/s1
InChIKeyDJNVJKNMXHWJRU-VXGBXAGGSA-N
XLogP1.98
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.98
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-aminocyclopentyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide
CID 63251778
4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 62378968
N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107172299
N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 113272593
N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 113275064
(4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
CID 79873694
4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 94414860
N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 103774083
N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 114419022
N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107422852
4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide
CID 80564905
N-(2-aminocyclopentyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 63251739

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (CID 93451475) is N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc([N+](=O)[O-])cc1C(=O)N[C@@H]1CCCC[C@H]1N.
What is the InChIKey of N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is DJNVJKNMXHWJRU-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(2)17-8-10(18(20)21)7-13(17)14(19)16-12-6-4-3-5-11(12)15/h7-9,11-12H,3-6,15H2,1-2H3,(H,16,19)/t11-,12-/m1/s1.
What are the key properties of N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 294.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 93451475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).