N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide

C14H14ClN3O3 — CID 114299129

IUPACN-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc(CCCl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O3/c1-17-12(6-7-13(17)18(20)21)14(19)16-11-4-2-10(3-5-11)8-9-15/h2-7H,8-9H2,1H3,(H,16,19)
InChIKeyAQZCNJHBNPURGH-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.97
Rot. Bonds5

About N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide

N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide (PubChem CID 114299129) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide
PubChem CID114299129
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC NameN-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc(CCCl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O3/c1-17-12(6-7-13(17)18(20)21)14(19)16-11-4-2-10(3-5-11)8-9-15/h2-7H,8-9H2,1H3,(H,16,19)
InChIKeyAQZCNJHBNPURGH-UHFFFAOYSA-N
XLogP2.97
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.97
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

1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride
CID 119581212
N-(5-bromo-6-chloro-3-pyridinyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 104624620
N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 60714275
1-methyl-5-nitro-N-(1,2,3,4-tetrahydroquinolin-6-yl)pyrrole-2-carboxamide
CID 119547379
N-[4-(2-chloroethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114299117
N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 113376718
N-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 79048284
N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 107322327
[4-(2-chloroethyl)phenyl]urea
CID 70156688
3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 43417371
N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
CID 63390732
2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 80538250

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide?
The IUPAC name of N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide (CID 114299129) is N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide?
The canonical SMILES for N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide is Cn1c(C(=O)Nc2ccc(CCCl)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide?
The InChIKey is AQZCNJHBNPURGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-17-12(6-7-13(17)18(20)21)14(19)16-11-4-2-10(3-5-11)8-9-15/h2-7H,8-9H2,1H3,(H,16,19).
What are the key properties of N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide?
N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide has a molecular weight of 307.74 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide is sourced from PubChem (CID 114299129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).