1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide

C12H17N3O4 — CID 104981753

IUPAC1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])cn1C1CC1
InChIInChI=1S/C12H17N3O4/c1-2-8(7-16)13-12(17)11-5-10(15(18)19)6-14(11)9-3-4-9/h5-6,8-9,16H,2-4,7H2,1H3,(H,13,17)/t8-/m0/s1
InChIKeyLVUDKMHPWTWNRC-QMMMGPOBSA-N
MW267.28 g/mol
LogP1.23
Rot. Bonds6

About 1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide

1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide (PubChem CID 104981753) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide
PubChem CID104981753
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])cn1C1CC1
InChIInChI=1S/C12H17N3O4/c1-2-8(7-16)13-12(17)11-5-10(15(18)19)6-14(11)9-3-4-9/h5-6,8-9,16H,2-4,7H2,1H3,(H,13,17)/t8-/m0/s1
InChIKeyLVUDKMHPWTWNRC-QMMMGPOBSA-N
XLogP1.23
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.23
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

1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide
CID 106228226
1-cyclopropyl-N-(2,3-dihydroxypropyl)-4-nitropyrrole-2-carboxamide
CID 66176627
1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide
CID 113477563
1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 106282098
1-cyclopropyl-N-[3-(ethylamino)propyl]-4-nitropyrrole-2-carboxamide
CID 43640525
1-cyclopropyl-N-(4-methylpiperidin-4-yl)-4-nitropyrrole-2-carboxamide
CID 114696474
N-(azetidin-3-yl)-1-cyclopropyl-4-nitropyrrole-2-carboxamide
CID 66185142
1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
CID 61246950
1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
CID 106385903
1-cyclopropyl-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide
CID 104971817
N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 43394223
N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide
CID 43640511

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide (CID 104981753) is 1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide is CC[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])cn1C1CC1.
What is the InChIKey of 1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide?
The InChIKey is LVUDKMHPWTWNRC-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-8(7-16)13-12(17)11-5-10(15(18)19)6-14(11)9-3-4-9/h5-6,8-9,16H,2-4,7H2,1H3,(H,13,17)/t8-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide?
1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide has a molecular weight of 267.28 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 104981753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).