5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine

C18H26ClN5O4 — CID 174585916

IUPAC5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine
SMILESCN.CN.CN.O=CC1NCc2cc(Oc3ccc([N+](=O)[O-])cc3Cl)ccc21
InChIInChI=1S/C15H11ClN2O4.3CH5N/c16-13-6-10(18(20)21)1-4-15(13)22-11-2-3-12-9(5-11)7-17-14(12)8-19;3*1-2/h1-6,8,14,17H,7H2;3*2H2,1H3
InChIKeyHDGNCQLTERVQHX-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.11
Rot. Bonds4

About 5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine

5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine (PubChem CID 174585916) has the molecular formula C18H26ClN5O4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine.

Molecular Properties

Compound Name5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine
PubChem CID174585916
Molecular FormulaC18H26ClN5O4
Molecular Weight411.89 g/mol
Exact Mass411.17
IUPAC Name5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine
SMILESCN.CN.CN.O=CC1NCc2cc(Oc3ccc([N+](=O)[O-])cc3Cl)ccc21
InChIInChI=1S/C15H11ClN2O4.3CH5N/c16-13-6-10(18(20)21)1-4-15(13)22-11-2-3-12-9(5-11)7-17-14(12)8-19;3*1-2/h1-6,8,14,17H,7H2;3*2H2,1H3
InChIKeyHDGNCQLTERVQHX-UHFFFAOYSA-N
XLogP2.11
TPSA159.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
5-(2-chloro-4-nitrophenoxy)-2-nitroaniline
CID 106752023
2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene
CID 68669196
3-chloro-4-(3-nitrophenoxy)benzaldehyde
CID 81151682
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene
CID 68670659
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene
CID 80753164
3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
CID 12505133
2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid
CID 70626116
2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid
CID 107282520

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine?
The IUPAC name of 5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine (CID 174585916) is 5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine.
What is the SMILES notation for 5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine?
The canonical SMILES for 5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine is CN.CN.CN.O=CC1NCc2cc(Oc3ccc([N+](=O)[O-])cc3Cl)ccc21.
What is the InChIKey of 5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine?
The InChIKey is HDGNCQLTERVQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O4.3CH5N/c16-13-6-10(18(20)21)1-4-15(13)22-11-2-3-12-9(5-11)7-17-14(12)8-19;3*1-2/h1-6,8,14,17H,7H2;3*2H2,1H3.
What are the key properties of 5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine?
5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine has a molecular weight of 411.89 g/mol, XLogP of 2.11, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-nitrophenoxy)-2,3-dihydro-1H-isoindole-1-carbaldehyde;methanamine is sourced from PubChem (CID 174585916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).