N-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide

C9H10N4O3 — CID 592871

IUPACN-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCCC#N
InChIInChI=1S/C9H10N4O3/c1-12-6-7(13(15)16)5-8(12)9(14)11-4-2-3-10/h5-6H,2,4H2,1H3,(H,11,14)
InChIKeyXBEIXTIDRZNSNV-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.58
Rot. Bonds4

About N-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 592871) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID592871
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC NameN-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCCC#N
InChIInChI=1S/C9H10N4O3/c1-12-6-7(13(15)16)5-8(12)9(14)11-4-2-3-10/h5-6H,2,4H2,1H3,(H,11,14)
InChIKeyXBEIXTIDRZNSNV-UHFFFAOYSA-N
XLogP0.58
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-nitro-N-(2-(piperidin-1-yl)phenyl)-1H-pyrrole-2-carboxamide
CID 44444588
Kikumycin B
CID 135618191
4-(2-bromoprop-2-enoylamino)-N-(2-cyanoethyl)-1-methylpyrrole-2-carboxamide
CID 44282634
1H-Pyrrole-2-carboxamide, N-(5-(((2-cyanoethyl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)-4-(((4-(formylamino)-1-methyl-1H-pyrrol-2-yl)carbonyl)amino)-1-methyl-, hydrate
CID 3054315
N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 540577
N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide;hydrochloride
CID 12662671
(1-methyl-4-(4-nitrophenylamino)-1H-pyrrol-2-yl)(pyrrolidin-1-yl)methanone
CID 44568327
N-[4-[(Methyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carbonyl]pyrrolidine
CID 44568356
N-[4-[(Ethyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carbonyl]pyrrolidine
CID 44568381
N-[4-[(4-Nitrophenyl)(iso-propyl)amino]-1-methylpyrrole-2-carbonyl]pyrrolidine
CID 44568382
N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;hydrochloride
CID 90674925
N-[5-[[(3-Amino-3-iminopropyl)amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]-1-methyl-4-[[(1-methyl-4-nitro-1H-pyrrol-2-yl)carbonyl]amino]-1H-pyrrole-2-carboxamide
CID 3008042

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 592871) is N-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is XBEIXTIDRZNSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-12-6-7(13(15)16)5-8(12)9(14)11-4-2-3-10/h5-6H,2,4H2,1H3,(H,11,14).
What are the key properties of N-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 222.20 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 592871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).