5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline

C11H15ClN2O4 — CID 114100735

IUPAC5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline
SMILESCOCC(CNc1cc(Cl)ccc1[N+](=O)[O-])OC
InChIInChI=1S/C11H15ClN2O4/c1-17-7-9(18-2)6-13-10-5-8(12)3-4-11(10)14(15)16/h3-5,9,13H,6-7H2,1-2H3
InChIKeyDJCPUDUJGHEUHZ-UHFFFAOYSA-N
MW274.70 g/mol
LogP2.32
Rot. Bonds7

About 5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline

5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline (PubChem CID 114100735) has the molecular formula C11H15ClN2O4 and a molecular weight of 274.70 g/mol. Its IUPAC name is 5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline
PubChem CID114100735
Molecular FormulaC11H15ClN2O4
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Name5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline
SMILESCOCC(CNc1cc(Cl)ccc1[N+](=O)[O-])OC
InChIInChI=1S/C11H15ClN2O4/c1-17-7-9(18-2)6-13-10-5-8(12)3-4-11(10)14(15)16/h3-5,9,13H,6-7H2,1-2H3
InChIKeyDJCPUDUJGHEUHZ-UHFFFAOYSA-N
XLogP2.32
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 52.32
H-Bond Donors ≤ 51
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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Related Compounds

2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
CID 114155543
N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline
CID 113368842
4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid
CID 114102004
N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline
CID 113368856
5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline
CID 115469706
2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
CID 119040025
(1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
CID 100611705
2-amino-N-(5-chloro-2-nitrophenyl)-3-methoxypropanamide
CID 81082919
5-chloro-N-(1-methoxy-2-methylpropan-2-yl)-2-nitroaniline
CID 22922509
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
N-bromo-5-chloro-2-nitroaniline
CID 150892624
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline?
The IUPAC name of 5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline (CID 114100735) is 5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline?
The canonical SMILES for 5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline is COCC(CNc1cc(Cl)ccc1[N+](=O)[O-])OC.
What is the InChIKey of 5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline?
The InChIKey is DJCPUDUJGHEUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4/c1-17-7-9(18-2)6-13-10-5-8(12)3-4-11(10)14(15)16/h3-5,9,13H,6-7H2,1-2H3.
What are the key properties of 5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline?
5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline has a molecular weight of 274.70 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline is sourced from PubChem (CID 114100735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).