3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide

C18H18N4O4 — CID 30485890

IUPAC3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
SMILESCN(C)c1cccc(C(=O)NNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N4O4/c1-21(2)15-7-4-6-14(12-15)18(24)20-19-17(23)10-9-13-5-3-8-16(11-13)22(25)26/h3-12H,1-2H3,(H,19,23)(H,20,24)/b10-9+
InChIKeyGXUZNTRGKYCCNU-MDZDMXLPSA-N
MW354.37 g/mol
LogP2.14
Rot. Bonds5

About 3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide

3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide (PubChem CID 30485890) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide.

Molecular Properties

Compound Name3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
PubChem CID30485890
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
SMILESCN(C)c1cccc(C(=O)NNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N4O4/c1-21(2)15-7-4-6-14(12-15)18(24)20-19-17(23)10-9-13-5-3-8-16(11-13)22(25)26/h3-12H,1-2H3,(H,19,23)(H,20,24)/b10-9+
InChIKeyGXUZNTRGKYCCNU-MDZDMXLPSA-N
XLogP2.14
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
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

3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 8713168
N'-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 26534157
N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide
CID 26184751
3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 17176085
N'-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 9033820
N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide
CID 47101061
3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide
CID 9333456
[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057
N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 6133004
N'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide
CID 35824588
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314822

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide?
The IUPAC name of 3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide (CID 30485890) is 3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide.
What is the SMILES notation for 3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide?
The canonical SMILES for 3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide is CN(C)c1cccc(C(=O)NNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide?
The InChIKey is GXUZNTRGKYCCNU-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-21(2)15-7-4-6-14(12-15)18(24)20-19-17(23)10-9-13-5-3-8-16(11-13)22(25)26/h3-12H,1-2H3,(H,19,23)(H,20,24)/b10-9+.
What are the key properties of 3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide?
3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide has a molecular weight of 354.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide is sourced from PubChem (CID 30485890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).