2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde

C14H14N2O3 — CID 23008585

IUPAC2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O3/c1-10-7-13(9-17)11(2)15(10)8-12-3-5-14(6-4-12)16(18)19/h3-7,9H,8H2,1-2H3
InChIKeyHVSHYXBKLDDPCX-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.87
Rot. Bonds4

About 2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde

2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde (PubChem CID 23008585) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde
PubChem CID23008585
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O3/c1-10-7-13(9-17)11(2)15(10)8-12-3-5-14(6-4-12)16(18)19/h3-7,9H,8H2,1-2H3
InChIKeyHVSHYXBKLDDPCX-UHFFFAOYSA-N
XLogP2.87
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
CID 23008588
1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 64693629
2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 10851959
4-methyl-1-[(4-nitrophenyl)methyl]quinolin-2-one
CID 39767911
5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 10142825
2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile
CID 39869824
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione
CID 162665662
1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
CID 101450310
6-(4-methylphenyl)-1-[(4-nitrophenyl)methyl]pyridin-2-one
CID 24730405

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde (CID 23008585) is 2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde?
The InChIKey is HVSHYXBKLDDPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10-7-13(9-17)11(2)15(10)8-12-3-5-14(6-4-12)16(18)19/h3-7,9H,8H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde?
2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde has a molecular weight of 258.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 23008585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).