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

C14H13IN2O3 — CID 66095737

IUPAC2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline
SMILESCOc1cccc(CNc2ccc([N+](=O)[O-])cc2I)c1
InChIInChI=1S/C14H13IN2O3/c1-20-12-4-2-3-10(7-12)9-16-14-6-5-11(17(18)19)8-13(14)15/h2-8,16H,9H2,1H3
InChIKeyKRXJZZLLVLXTBY-UHFFFAOYSA-N
MW384.17 g/mol
LogP3.82
Rot. Bonds5

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

2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline (PubChem CID 66095737) has the molecular formula C14H13IN2O3 and a molecular weight of 384.17 g/mol. Its IUPAC name is 2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline
PubChem CID66095737
Molecular FormulaC14H13IN2O3
Molecular Weight384.17 g/mol
Exact Mass384.00
IUPAC Name2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline
SMILESCOc1cccc(CNc2ccc([N+](=O)[O-])cc2I)c1
InChIInChI=1S/C14H13IN2O3/c1-20-12-4-2-3-10(7-12)9-16-14-6-5-11(17(18)19)8-13(14)15/h2-8,16H,9H2,1H3
InChIKeyKRXJZZLLVLXTBY-UHFFFAOYSA-N
XLogP3.82
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-fluoro-2-iodo-N-[(3-methoxyphenyl)methyl]aniline
CID 79768483
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline
CID 60872206
4-chloro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111194
2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 66095950
5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 62377280
3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 115507748
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501027
1-[3-(3-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486509

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline (CID 66095737) is 2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline is COc1cccc(CNc2ccc([N+](=O)[O-])cc2I)c1.
What is the InChIKey of 2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline?
The InChIKey is KRXJZZLLVLXTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O3/c1-20-12-4-2-3-10(7-12)9-16-14-6-5-11(17(18)19)8-13(14)15/h2-8,16H,9H2,1H3.
What are the key properties of 2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline?
2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline has a molecular weight of 384.17 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 66095737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).