N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline

C15H11ClN2O2 — CID 62100571

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline
SMILESC#Cc1cccc(NCc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN2O2/c1-2-11-4-3-5-14(8-11)17-10-12-6-7-13(16)9-15(12)18(19)20/h1,3-9,17H,10H2
InChIKeyANDGBAAFYWSNMN-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.84
Rot. Bonds4

About N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline

N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline (PubChem CID 62100571) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline
PubChem CID62100571
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline
SMILESC#Cc1cccc(NCc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN2O2/c1-2-11-4-3-5-14(8-11)17-10-12-6-7-13(16)9-15(12)18(19)20/h1,3-9,17H,10H2
InChIKeyANDGBAAFYWSNMN-UHFFFAOYSA-N
XLogP3.84
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline
CID 62101406
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline
CID 62102707
3-chloro-N-[(4-chloro-2-nitrophenyl)methyl]-2-methylaniline
CID 62102066
3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43762125
4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
CID 66221122
N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline
CID 62100584
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine
CID 59778801
3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43508998
N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline
CID 78998699
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline (CID 62100571) is N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline is C#Cc1cccc(NCc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline?
The InChIKey is ANDGBAAFYWSNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c1-2-11-4-3-5-14(8-11)17-10-12-6-7-13(16)9-15(12)18(19)20/h1,3-9,17H,10H2.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline?
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline has a molecular weight of 286.72 g/mol, XLogP of 3.84, 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]-3-ethynylaniline is sourced from PubChem (CID 62100571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).