5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline

C12H14ClN3O2 — CID 67958543

IUPAC5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline
SMILESNc1cc(N2CCC3(CC3)C2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O2/c13-8-5-11(16(17)18)9(14)6-10(8)15-4-3-12(7-15)1-2-12/h5-6H,1-4,7,14H2
InChIKeyNHUVBTYHMGEYAJ-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.82
Rot. Bonds2

About 5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline

5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline (PubChem CID 67958543) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline.

Molecular Properties

Compound Name5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline
PubChem CID67958543
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline
SMILESNc1cc(N2CCC3(CC3)C2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O2/c13-8-5-11(16(17)18)9(14)6-10(8)15-4-3-12(7-15)1-2-12/h5-6H,1-4,7,14H2
InChIKeyNHUVBTYHMGEYAJ-UHFFFAOYSA-N
XLogP2.82
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
5-chloro-2-nitro-4-pyrrol-1-ylaniline
CID 18548859
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
4-chloro-5-(2-methylimidazol-1-yl)-2-nitroaniline
CID 10060798
1-(2,5-dichloro-4-nitrophenyl)piperazine
CID 165124690
5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane
CID 167947252
2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide
CID 84599399
7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133293327
1-(4-chloro-5-fluoro-2-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115527
1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407571
4-chloro-2-nitroaniline
CID 6979
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391

Frequently Asked Questions

What is the IUPAC name of 5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline?
The IUPAC name of 5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline (CID 67958543) is 5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline.
What is the SMILES notation for 5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline?
The canonical SMILES for 5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline is Nc1cc(N2CCC3(CC3)C2)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline?
The InChIKey is NHUVBTYHMGEYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-8-5-11(16(17)18)9(14)6-10(8)15-4-3-12(7-15)1-2-12/h5-6H,1-4,7,14H2.
What are the key properties of 5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline?
5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline has a molecular weight of 267.72 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline is sourced from PubChem (CID 67958543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).