N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide

C11H16IN3O3 — CID 114010018

IUPACN-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCC(C)C(CI)NC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C11H16IN3O3/c1-7(2)9(5-12)13-11(16)10-4-8(15(17)18)6-14(10)3/h4,6-7,9H,5H2,1-3H3,(H,13,16)
InChIKeyNKDKNCHUAQLCMF-UHFFFAOYSA-N
MW365.17 g/mol
LogP2.12
Rot. Bonds5

About N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 114010018) has the molecular formula C11H16IN3O3 and a molecular weight of 365.17 g/mol. Its IUPAC name is N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID114010018
Molecular FormulaC11H16IN3O3
Molecular Weight365.17 g/mol
Exact Mass365.02
IUPAC NameN-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCC(C)C(CI)NC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C11H16IN3O3/c1-7(2)9(5-12)13-11(16)10-4-8(15(17)18)6-14(10)3/h4,6-7,9H,5H2,1-3H3,(H,13,16)
InChIKeyNKDKNCHUAQLCMF-UHFFFAOYSA-N
XLogP2.12
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 43208897
(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 61173781
4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 61244553
N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106184509
N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102046
3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide
CID 114010023
4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 62479993
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181
N-[(1R)-1,2-diphenylethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 32914872
4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 82684210

Frequently Asked Questions

What is the IUPAC name of N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 114010018) is N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide is CC(C)C(CI)NC(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is NKDKNCHUAQLCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O3/c1-7(2)9(5-12)13-11(16)10-4-8(15(17)18)6-14(10)3/h4,6-7,9H,5H2,1-3H3,(H,13,16).
What are the key properties of N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 365.17 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 114010018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).