N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide

C12H18N4O3 — CID 79716251

IUPACN-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESCN(CC1CCNCC1)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H18N4O3/c1-15(8-9-2-4-13-5-3-9)12(17)11-6-10(7-14-11)16(18)19/h6-7,9,13-14H,2-5,8H2,1H3
InChIKeyXZAMTWYUBBQCCQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.99
Rot. Bonds4

About N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide

N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide (PubChem CID 79716251) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide
PubChem CID79716251
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESCN(CC1CCNCC1)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H18N4O3/c1-15(8-9-2-4-13-5-3-9)12(17)11-6-10(7-14-11)16(18)19/h6-7,9,13-14H,2-5,8H2,1H3
InChIKeyXZAMTWYUBBQCCQ-UHFFFAOYSA-N
XLogP0.99
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-nitro-N-(piperidin-4-ylmethyl)-N-propyl-1H-pyrrole-2-carboxamide
CID 79702373
4-chloro-N-methyl-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 79721407
2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 63632659
N-cyclopropyl-4-nitro-N-(piperidin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 106628723
methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 54943132
N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
CID 60674521
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
CID 64510114
ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 121003673
4-nitro-N-[(3R)-pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
CID 79689166
5-[cyclopropylmethyl(methyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride
CID 65367180
4-acetyl-N-(cyclohexylmethyl)-N-methyl-1H-pyrrole-2-carboxamide
CID 36555948
N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
CID 28741041

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide (CID 79716251) is N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide is CN(CC1CCNCC1)C(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is XZAMTWYUBBQCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-15(8-9-2-4-13-5-3-9)12(17)11-6-10(7-14-11)16(18)19/h6-7,9,13-14H,2-5,8H2,1H3.
What are the key properties of N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide?
N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 79716251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).