N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline

C13H10ClIN2O2 — CID 62100584

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1CNc1ccccc1I
InChIInChI=1S/C13H10ClIN2O2/c14-10-6-5-9(13(7-10)17(18)19)8-16-12-4-2-1-3-11(12)15/h1-7,16H,8H2
InChIKeyCWAJBHCNZYDWLV-UHFFFAOYSA-N
MW388.59 g/mol
LogP4.46
Rot. Bonds4

About N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline

N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline (PubChem CID 62100584) has the molecular formula C13H10ClIN2O2 and a molecular weight of 388.59 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline
PubChem CID62100584
Molecular FormulaC13H10ClIN2O2
Molecular Weight388.59 g/mol
Exact Mass387.95
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1CNc1ccccc1I
InChIInChI=1S/C13H10ClIN2O2/c14-10-6-5-9(13(7-10)17(18)19)8-16-12-4-2-1-3-11(12)15/h1-7,16H,8H2
InChIKeyCWAJBHCNZYDWLV-UHFFFAOYSA-N
XLogP4.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-chloro-N-[(4-chloro-2-nitrophenyl)methyl]-2-methylaniline
CID 62102066
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
N-[(5-fluoro-2-nitrophenyl)methyl]-2-iodoaniline
CID 43443611
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107635333
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline
CID 66386269
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461195
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline
CID 62101406
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline (CID 62100584) is N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline is O=[N+]([O-])c1cc(Cl)ccc1CNc1ccccc1I.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline?
The InChIKey is CWAJBHCNZYDWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClIN2O2/c14-10-6-5-9(13(7-10)17(18)19)8-16-12-4-2-1-3-11(12)15/h1-7,16H,8H2.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline?
N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline has a molecular weight of 388.59 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline is sourced from PubChem (CID 62100584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).