1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide

C16H20N2O5 — CID 171977633

IUPAC1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
SMILESCC1(C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)CCCCC1
InChIInChI=1S/C16H20N2O5/c1-16(5-3-2-4-6-16)15(19)17-11-9-13-14(23-8-7-22-13)10-12(11)18(20)21/h9-10H,2-8H2,1H3,(H,17,19)
InChIKeySHPMGBFOAXMRJL-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.27
Rot. Bonds3

About 1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide

1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide (PubChem CID 171977633) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
PubChem CID171977633
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
SMILESCC1(C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)CCCCC1
InChIInChI=1S/C16H20N2O5/c1-16(5-3-2-4-6-16)15(19)17-11-9-13-14(23-8-7-22-13)10-12(11)18(20)21/h9-10H,2-8H2,1H3,(H,17,19)
InChIKeySHPMGBFOAXMRJL-UHFFFAOYSA-N
XLogP3.27
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide
CID 73010637
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 56810503
trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 95607747
3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine
CID 107425897
N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63886645
4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4861615
5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 79193845
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119944066
2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 5099106
N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103354120

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide?
The IUPAC name of 1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide (CID 171977633) is 1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide is CC1(C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)CCCCC1.
What is the InChIKey of 1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide?
The InChIKey is SHPMGBFOAXMRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-16(5-3-2-4-6-16)15(19)17-11-9-13-14(23-8-7-22-13)10-12(11)18(20)21/h9-10H,2-8H2,1H3,(H,17,19).
What are the key properties of 1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide?
1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide has a molecular weight of 320.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 171977633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).