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

C14H16N4O3 — CID 62950260

IUPACN-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCc1ccccc1CN
InChIInChI=1S/C14H16N4O3/c1-17-9-12(18(20)21)6-13(17)14(19)16-8-11-5-3-2-4-10(11)7-15/h2-6,9H,7-8,15H2,1H3,(H,16,19)
InChIKeyJQVFQJGLRZDPCO-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.32
Rot. Bonds5

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

N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 62950260) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID62950260
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCc1ccccc1CN
InChIInChI=1S/C14H16N4O3/c1-17-9-12(18(20)21)6-13(17)14(19)16-8-11-5-3-2-4-10(11)7-15/h2-6,9H,7-8,15H2,1H3,(H,16,19)
InChIKeyJQVFQJGLRZDPCO-UHFFFAOYSA-N
XLogP1.32
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide (CID 62950260) is N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)NCc1ccccc1CN.
What is the InChIKey of N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is JQVFQJGLRZDPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-17-9-12(18(20)21)6-13(17)14(19)16-8-11-5-3-2-4-10(11)7-15/h2-6,9H,7-8,15H2,1H3,(H,16,19).
What are the key properties of N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide?
N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 62950260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).