2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline

C12H15ClN2O4 — CID 104705574

IUPAC2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
SMILESCOC1(CNc2ccc([N+](=O)[O-])cc2Cl)CCOC1
InChIInChI=1S/C12H15ClN2O4/c1-18-12(4-5-19-8-12)7-14-11-3-2-9(15(16)17)6-10(11)13/h2-3,6,14H,4-5,7-8H2,1H3
InChIKeyOGUWYLULOVIUBB-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.47
Rot. Bonds5

About 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline

2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline (PubChem CID 104705574) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
PubChem CID104705574
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
SMILESCOC1(CNc2ccc([N+](=O)[O-])cc2Cl)CCOC1
InChIInChI=1S/C12H15ClN2O4/c1-18-12(4-5-19-8-12)7-14-11-3-2-9(15(16)17)6-10(11)13/h2-3,6,14H,4-5,7-8H2,1H3
InChIKeyOGUWYLULOVIUBB-UHFFFAOYSA-N
XLogP2.47
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.47
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

N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
CID 133399860
2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline
CID 114100888
2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705696
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine
CID 75476726
1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 103989738
3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol
CID 114189716
5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile
CID 104705560
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293
3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol
CID 104918033
4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine
CID 104758953
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline (CID 104705574) is 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline is COC1(CNc2ccc([N+](=O)[O-])cc2Cl)CCOC1.
What is the InChIKey of 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline?
The InChIKey is OGUWYLULOVIUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-18-12(4-5-19-8-12)7-14-11-3-2-9(15(16)17)6-10(11)13/h2-3,6,14H,4-5,7-8H2,1H3.
What are the key properties of 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline?
2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline has a molecular weight of 286.71 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 104705574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).