4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide

C17H17N5O7 — CID 135927147

IUPAC4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
SMILESCOc1cccc(/C=N\NC(=O)c2cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c2)c1O
InChIInChI=1S/C17H17N5O7/c1-20(2)15-12(21(25)26)7-11(8-13(15)22(27)28)17(24)19-18-9-10-5-4-6-14(29-3)16(10)23/h4-9,23H,1-3H3,(H,19,24)/b18-9-
InChIKeyQQDOJTCLCSJOIV-NVMNQCDNSA-N
MW403.35 g/mol
LogP2.05
Rot. Bonds7

About 4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide

4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide (PubChem CID 135927147) has the molecular formula C17H17N5O7 and a molecular weight of 403.35 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
PubChem CID135927147
Molecular FormulaC17H17N5O7
Molecular Weight403.35 g/mol
Exact Mass403.11
IUPAC Name4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
SMILESCOc1cccc(/C=N\NC(=O)c2cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c2)c1O
InChIInChI=1S/C17H17N5O7/c1-20(2)15-12(21(25)26)7-11(8-13(15)22(27)28)17(24)19-18-9-10-5-4-6-14(29-3)16(10)23/h4-9,23H,1-3H3,(H,19,24)/b18-9-
InChIKeyQQDOJTCLCSJOIV-NVMNQCDNSA-N
XLogP2.05
TPSA160.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135589445
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137076513
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 137122813
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097
3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 4863381
N-[(2-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090224
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-nitroacetamide
CID 135645954
3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 137076595
4-acetamido-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749454

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide?
The IUPAC name of 4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide (CID 135927147) is 4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide?
The canonical SMILES for 4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide is COc1cccc(/C=N\NC(=O)c2cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c2)c1O.
What is the InChIKey of 4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide?
The InChIKey is QQDOJTCLCSJOIV-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H17N5O7/c1-20(2)15-12(21(25)26)7-11(8-13(15)22(27)28)17(24)19-18-9-10-5-4-6-14(29-3)16(10)23/h4-9,23H,1-3H3,(H,19,24)/b18-9-.
What are the key properties of 4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide?
4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide has a molecular weight of 403.35 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide is sourced from PubChem (CID 135927147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).