N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide

C11H16ClN3O3 — CID 115364536

IUPACN-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCC(C)(C)CCl
InChIInChI=1S/C11H16ClN3O3/c1-11(2,6-12)7-13-10(16)9-4-8(15(17)18)5-14(9)3/h4-5H,6-7H2,1-3H3,(H,13,16)
InChIKeyUAXVMKRBCRWOCJ-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.93
Rot. Bonds5

About N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 115364536) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID115364536
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC NameN-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCC(C)(C)CCl
InChIInChI=1S/C11H16ClN3O3/c1-11(2,6-12)7-13-10(16)9-4-8(15(17)18)5-14(9)3/h4-5H,6-7H2,1-3H3,(H,13,16)
InChIKeyUAXVMKRBCRWOCJ-UHFFFAOYSA-N
XLogP1.93
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 115363943
N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 107156485
1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 55100818
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
CID 113294902
N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 114307060
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 115364680
2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 79806134
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181
2-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 43618479
tert-butyl N-[2-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]ethyl]carbamate
CID 67389280

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 115364536) is N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)NCC(C)(C)CCl.
What is the InChIKey of N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is UAXVMKRBCRWOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3/c1-11(2,6-12)7-13-10(16)9-4-8(15(17)18)5-14(9)3/h4-5H,6-7H2,1-3H3,(H,13,16).
What are the key properties of N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 273.72 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 115364536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).