N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine

C10H12N4O3 — CID 2836612

IUPACN,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCN(CC)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C10H12N4O3/c1-3-13(4-2)7-5-6-8(14(15)16)10-9(7)11-17-12-10/h5-6H,3-4H2,1-2H3
InChIKeyDNINAOMAGDOEKK-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.98
Rot. Bonds4

About N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine

N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 2836612) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID2836612
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC NameN,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCN(CC)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C10H12N4O3/c1-3-13(4-2)7-5-6-8(14(15)16)10-9(7)11-17-12-10/h5-6H,3-4H2,1-2H3
InChIKeyDNINAOMAGDOEKK-UHFFFAOYSA-N
XLogP1.98
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 174055453
N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 59827347
N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 97037317
3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62826369
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 6617215
N,N-diethyl-5-nitroquinolin-8-amine
CID 2843950
N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3714760
N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 115593556
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 2836612) is N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine is CCN(CC)c1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is DNINAOMAGDOEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-3-13(4-2)7-5-6-8(14(15)16)10-9(7)11-17-12-10/h5-6H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 236.23 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 2836612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).