trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide

C14H16N2O5 — CID 95607747

IUPACtrans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C14H16N2O5/c1-8-5-9(8)14(17)15-10-6-12-13(7-11(10)16(18)19)21-4-2-3-20-12/h6-9H,2-5H2,1H3,(H,15,17)/t8-,9-/m1/s1
InChIKeyJUTGGTMJECHZRV-RKDXNWHRSA-N
MW292.29 g/mol
LogP2.35
Rot. Bonds3

About trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide (PubChem CID 95607747) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
PubChem CID95607747
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nametrans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C14H16N2O5/c1-8-5-9(8)14(17)15-10-6-12-13(7-11(10)16(18)19)21-4-2-3-20-12/h6-9H,2-5H2,1H3,(H,15,17)/t8-,9-/m1/s1
InChIKeyJUTGGTMJECHZRV-RKDXNWHRSA-N
XLogP2.35
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.35
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

2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 56810503
2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941700
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide
CID 30795803
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
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
1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
CID 171977633
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate
CID 36637647
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 42088978
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-methylcyclopropane-1-carboxamide
CID 47099404
(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide
CID 81119591

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide (CID 95607747) is trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide is C[C@@H]1C[C@H]1C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2.
What is the InChIKey of trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide?
The InChIKey is JUTGGTMJECHZRV-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8-5-9(8)14(17)15-10-6-12-13(7-11(10)16(18)19)21-4-2-3-20-12/h6-9H,2-5H2,1H3,(H,15,17)/t8-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide has a molecular weight of 292.29 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95607747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).