N-chloro-N-octylnitramide

C8H17ClN2O2 — CID 134883469

IUPACN-chloro-N-octylnitramide
SMILESCCCCCCCCN(Cl)[N+](=O)[O-]
InChIInChI=1S/C8H17ClN2O2/c1-2-3-4-5-6-7-8-10(9)11(12)13/h2-8H2,1H3
InChIKeyISEXMXGAZLEAKG-UHFFFAOYSA-N
MW208.69 g/mol
LogP2.99
Rot. Bonds8

About N-chloro-N-octylnitramide

N-chloro-N-octylnitramide (PubChem CID 134883469) has the molecular formula C8H17ClN2O2 and a molecular weight of 208.69 g/mol. Its IUPAC name is N-chloro-N-octylnitramide.

Molecular Properties

Compound NameN-chloro-N-octylnitramide
PubChem CID134883469
Molecular FormulaC8H17ClN2O2
Molecular Weight208.69 g/mol
Exact Mass208.10
IUPAC NameN-chloro-N-octylnitramide
SMILESCCCCCCCCN(Cl)[N+](=O)[O-]
InChIInChI=1S/C8H17ClN2O2/c1-2-3-4-5-6-7-8-10(9)11(12)13/h2-8H2,1H3
InChIKeyISEXMXGAZLEAKG-UHFFFAOYSA-N
XLogP2.99
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-chloro-N-octylnitramide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-dodecyl-N-heptyldodecan-1-amine;nitric acid
CID 175333869
N-amino-N-pentylnitramide
CID 87240827
N-chloro-N-hexylhexan-1-amine
CID 18618962
N-chloro-N-octyloctan-1-amine;hydrate
CID 142772534
1-nitrotriacontane
CID 154217337
N-chloro-N-ethyldodecan-1-amine
CID 88640294
chloromethane;N,N-dioctyloctan-1-amine
CID 87084732
N,N-dimethylpentacosan-1-amine;hydrobromide
CID 174802696
N,N-dimethylhexadecan-1-amine;hydrobromide
CID 71365203
1-[[[bis(didecylamino)amino]-(didecylamino)amino]-decylamino]decane
CID 150495095
bis(N,N-dimethyloctan-1-amine);dodecane;dihydrobromide
CID 175534819
undecane;dihydrobromide
CID 172838591

Frequently Asked Questions

What is the IUPAC name of N-chloro-N-octylnitramide?
The IUPAC name of N-chloro-N-octylnitramide (CID 134883469) is N-chloro-N-octylnitramide.
What is the SMILES notation for N-chloro-N-octylnitramide?
The canonical SMILES for N-chloro-N-octylnitramide is CCCCCCCCN(Cl)[N+](=O)[O-].
What is the InChIKey of N-chloro-N-octylnitramide?
The InChIKey is ISEXMXGAZLEAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClN2O2/c1-2-3-4-5-6-7-8-10(9)11(12)13/h2-8H2,1H3.
What are the key properties of N-chloro-N-octylnitramide?
N-chloro-N-octylnitramide has a molecular weight of 208.69 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-octylnitramide is sourced from PubChem (CID 134883469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).