7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine

C10H11ClN2O4 — CID 15013613

IUPAC7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine
SMILESNc1cc([N+](=O)[O-])c(Cl)c2c1OCCCCO2
InChIInChI=1S/C10H11ClN2O4/c11-8-7(13(14)15)5-6(12)9-10(8)17-4-2-1-3-16-9/h5H,1-4,12H2
InChIKeyZQBDMBGINQRYNX-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.38
Rot. Bonds1

About 7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine

7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine (PubChem CID 15013613) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine.

Molecular Properties

Compound Name7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine
PubChem CID15013613
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine
SMILESNc1cc([N+](=O)[O-])c(Cl)c2c1OCCCCO2
InChIInChI=1S/C10H11ClN2O4/c11-8-7(13(14)15)5-6(12)9-10(8)17-4-2-1-3-16-9/h5H,1-4,12H2
InChIKeyZQBDMBGINQRYNX-UHFFFAOYSA-N
XLogP2.38
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
3-chloro-2,4-difluoro-5-nitroaniline
CID 13260601
7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine
CID 131563649
3,4-dichloro-5-nitroaniline
CID 121228417
12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine
CID 11134605
6-chloro-8-nitro-2,3-dihydrochromen-4-one
CID 130038992
6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 68742525
8-amino-6-nitro-2,3-dihydrochromen-4-one
CID 130054581
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
2,4-dichloro-3-fluoro-1,5-dinitrobenzene
CID 86775443
2-amino-5-chloro-4-nitrobenzaldehyde
CID 11344681
4-chloro-2-nitroaniline
CID 6979

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine?
The IUPAC name of 7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine (CID 15013613) is 7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine.
What is the SMILES notation for 7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine?
The canonical SMILES for 7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine is Nc1cc([N+](=O)[O-])c(Cl)c2c1OCCCCO2.
What is the InChIKey of 7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine?
The InChIKey is ZQBDMBGINQRYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c11-8-7(13(14)15)5-6(12)9-10(8)17-4-2-1-3-16-9/h5H,1-4,12H2.
What are the key properties of 7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine?
7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine has a molecular weight of 258.66 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine is sourced from PubChem (CID 15013613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).