(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide

C17H13ClN2O5 — CID 30454737

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN2O5/c1-10-13(3-2-4-14(10)20(22)23)19-16(21)6-5-11-7-12(18)17-15(8-11)24-9-25-17/h2-8H,9H2,1H3,(H,19,21)/b6-5+
InChIKeyVNTJJHMSBMHQDJ-AATRIKPKSA-N
MW360.75 g/mol
LogP3.94
Rot. Bonds4

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide (PubChem CID 30454737) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
PubChem CID30454737
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN2O5/c1-10-13(3-2-4-14(10)20(22)23)19-16(21)6-5-11-7-12(18)17-15(8-11)24-9-25-17/h2-8H,9H2,1H3,(H,19,21)/b6-5+
InChIKeyVNTJJHMSBMHQDJ-AATRIKPKSA-N
XLogP3.94
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
CID 98932077
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 30450464
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26701072
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9400891
(E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 25348431
(E)-N-(2-methyl-3-nitrophenyl)but-2-enamide
CID 110459718
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-nitrophenyl)prop-2-enamide
CID 19168176
3-(furan-2-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 695792
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 30453755
S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56533250
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-chloro-5-nitrophenyl)prop-2-enamide
CID 873639

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide (CID 30454737) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide is Cc1c(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
The InChIKey is VNTJJHMSBMHQDJ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c1-10-13(3-2-4-14(10)20(22)23)19-16(21)6-5-11-7-12(18)17-15(8-11)24-9-25-17/h2-8H,9H2,1H3,(H,19,21)/b6-5+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide has a molecular weight of 360.75 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 30454737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).