4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline

C12H15ClN2O3 — CID 82834450

IUPAC4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
SMILESCC1CCC(CNc2ccc(Cl)cc2[N+](=O)[O-])O1
InChIInChI=1S/C12H15ClN2O3/c1-8-2-4-10(18-8)7-14-11-5-3-9(13)6-12(11)15(16)17/h3,5-6,8,10,14H,2,4,7H2,1H3
InChIKeyLQSXQOJNZJCUOO-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.23
Rot. Bonds4

About 4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline

4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline (PubChem CID 82834450) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
PubChem CID82834450
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
SMILESCC1CCC(CNc2ccc(Cl)cc2[N+](=O)[O-])O1
InChIInChI=1S/C12H15ClN2O3/c1-8-2-4-10(18-8)7-14-11-5-3-9(13)6-12(11)15(16)17/h3,5-6,8,10,14H,2,4,7H2,1H3
InChIKeyLQSXQOJNZJCUOO-UHFFFAOYSA-N
XLogP3.23
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82835137
2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 82835785
4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline
CID 82834000
2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline
CID 82836087
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline
CID 7858688
(5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 125138515
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide
CID 133380679
2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 82834363
1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine
CID 103080726
3-methyl-4-[(5-methyloxolan-2-yl)methylamino]phenol
CID 82835467

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline (CID 82834450) is 4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline is CC1CCC(CNc2ccc(Cl)cc2[N+](=O)[O-])O1.
What is the InChIKey of 4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline?
The InChIKey is LQSXQOJNZJCUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-8-2-4-10(18-8)7-14-11-5-3-9(13)6-12(11)15(16)17/h3,5-6,8,10,14H,2,4,7H2,1H3.
What are the key properties of 4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline?
4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline has a molecular weight of 270.72 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 82834450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).