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

C14H16N4O3 — CID 64896420

IUPACN-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccccc1CN
InChIInChI=1S/C14H16N4O3/c1-2-17-9-11(18(20)21)7-13(17)14(19)16-12-6-4-3-5-10(12)8-15/h3-7,9H,2,8,15H2,1H3,(H,16,19)
InChIKeyKOUYMACSYNJOFJ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.13
Rot. Bonds5

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

N-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide (PubChem CID 64896420) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide
PubChem CID64896420
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccccc1CN
InChIInChI=1S/C14H16N4O3/c1-2-17-9-11(18(20)21)7-13(17)14(19)16-12-6-4-3-5-10(12)8-15/h3-7,9H,2,8,15H2,1H3,(H,16,19)
InChIKeyKOUYMACSYNJOFJ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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]-1-ethyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide (CID 64896420) is N-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide is CCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccccc1CN.
What is the InChIKey of N-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide?
The InChIKey is KOUYMACSYNJOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-17-9-11(18(20)21)7-13(17)14(19)16-12-6-4-3-5-10(12)8-15/h3-7,9H,2,8,15H2,1H3,(H,16,19).
What are the key properties of N-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide?
N-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 2.13, 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]-1-ethyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 64896420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).