2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline

C11H11IN4O2 — CID 66094521

IUPAC2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline
SMILESCn1nccc1CNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H11IN4O2/c1-15-9(4-5-14-15)7-13-11-3-2-8(16(17)18)6-10(11)12/h2-6,13H,7H2,1H3
InChIKeyCWBNCODZSOYMSB-UHFFFAOYSA-N
MW358.14 g/mol
LogP2.55
Rot. Bonds4

About 2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline

2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline (PubChem CID 66094521) has the molecular formula C11H11IN4O2 and a molecular weight of 358.14 g/mol. Its IUPAC name is 2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline
PubChem CID66094521
Molecular FormulaC11H11IN4O2
Molecular Weight358.14 g/mol
Exact Mass357.99
IUPAC Name2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline
SMILESCn1nccc1CNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H11IN4O2/c1-15-9(4-5-14-15)7-13-11-3-2-8(16(17)18)6-10(11)12/h2-6,13H,7H2,1H3
InChIKeyCWBNCODZSOYMSB-UHFFFAOYSA-N
XLogP2.55
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline
CID 106419092
1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 17283697
6-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitropyridin-2-amine
CID 103911595
2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline
CID 114956668
2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555390
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66110672
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302246
4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66078961
2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 66095950
4-methyl-N-[(2-methylpyrazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79176407
3-ethoxy-N-[(2-methylpyrazol-3-yl)methyl]-5-nitroaniline
CID 80724428

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline (CID 66094521) is 2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline is Cn1nccc1CNc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline?
The InChIKey is CWBNCODZSOYMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O2/c1-15-9(4-5-14-15)7-13-11-3-2-8(16(17)18)6-10(11)12/h2-6,13H,7H2,1H3.
What are the key properties of 2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline?
2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline has a molecular weight of 358.14 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 66094521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).