N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide

C12H17N3O4 — CID 114751180

IUPACN-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCn1c(C(=O)NCC2(CCO)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-14-9(2-3-10(14)15(18)19)11(17)13-8-12(4-5-12)6-7-16/h2-3,16H,4-8H2,1H3,(H,13,17)
InChIKeyZUGXOMFDLDCDBL-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.83
Rot. Bonds6

About N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide

N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide (PubChem CID 114751180) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide
PubChem CID114751180
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCn1c(C(=O)NCC2(CCO)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-14-9(2-3-10(14)15(18)19)11(17)13-8-12(4-5-12)6-7-16/h2-3,16H,4-8H2,1H3,(H,13,17)
InChIKeyZUGXOMFDLDCDBL-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
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-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
CID 114751351
2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 114006341
2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 80538250
2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
CID 114751387
4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
CID 114756205
N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 103712515
1-(2,2-difluoroethyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]pyrrole-2-carboxamide
CID 114757252
N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 113376718
1-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-propylurea
CID 114749715
N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 115363943
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2,4,6-trimethylbenzamide
CID 114751380
2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757146

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide?
The IUPAC name of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide (CID 114751180) is N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide?
The canonical SMILES for N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide is Cn1c(C(=O)NCC2(CCO)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide?
The InChIKey is ZUGXOMFDLDCDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-14-9(2-3-10(14)15(18)19)11(17)13-8-12(4-5-12)6-7-16/h2-3,16H,4-8H2,1H3,(H,13,17).
What are the key properties of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide?
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide has a molecular weight of 267.28 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide is sourced from PubChem (CID 114751180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).