N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide

C17H14ClN3O5 — CID 9194702

IUPACN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C\c1cc(Cl)c2c(c1)OCCCO2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN3O5/c18-14-8-11(9-15-16(14)26-7-1-6-25-15)10-19-20-17(22)12-2-4-13(5-3-12)21(23)24/h2-5,8-10H,1,6-7H2,(H,20,22)/b19-10-
InChIKeyHGNYUVXWHFNCDG-GRSHGNNSSA-N
MW375.77 g/mol
LogP3.17
Rot. Bonds4

About N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide

N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide (PubChem CID 9194702) has the molecular formula C17H14ClN3O5 and a molecular weight of 375.77 g/mol. Its IUPAC name is N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide
PubChem CID9194702
Molecular FormulaC17H14ClN3O5
Molecular Weight375.77 g/mol
Exact Mass375.06
IUPAC NameN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C\c1cc(Cl)c2c(c1)OCCCO2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN3O5/c18-14-8-11(9-15-16(14)26-7-1-6-25-15)10-19-20-17(22)12-2-4-13(5-3-12)21(23)24/h2-5,8-10H,1,6-7H2,(H,20,22)/b19-10-
InChIKeyHGNYUVXWHFNCDG-GRSHGNNSSA-N
XLogP3.17
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-ethylbenzamide
CID 9180295
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6278951
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 71901989
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide
CID 9295869
N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572
N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-nitrobenzamide
CID 136832455
methyl N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]carbamate
CID 9143039
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide
CID 9294090
1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
CID 9217044
N-[(Z)-2,3-dihydro-1H-inden-5-ylmethylideneamino]-4-nitrobenzamide
CID 6152139
N-[(E)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 91933933
N-[(2,6-dichlorophenyl)methylideneamino]-4-nitrobenzamide
CID 774733

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide (CID 9194702) is N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide is O=C(N/N=C\c1cc(Cl)c2c(c1)OCCCO2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide?
The InChIKey is HGNYUVXWHFNCDG-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H14ClN3O5/c18-14-8-11(9-15-16(14)26-7-1-6-25-15)10-19-20-17(22)12-2-4-13(5-3-12)21(23)24/h2-5,8-10H,1,6-7H2,(H,20,22)/b19-10-.
What are the key properties of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide?
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide has a molecular weight of 375.77 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 9194702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).