N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide

C19H12Br2N4O7 — CID 3355476

IUPACN'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide
SMILESO=C(COc1ccc2cc(Br)ccc2c1Br)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H12Br2N4O7/c20-12-2-3-15-10(5-12)1-4-16(18(15)21)32-9-17(26)22-23-19(27)11-6-13(24(28)29)8-14(7-11)25(30)31/h1-8H,9H2,(H,22,26)(H,23,27)
InChIKeyFFORLILCDGJQDO-UHFFFAOYSA-N
MW568.13 g/mol
LogP4.02
Rot. Bonds6

About N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide

N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide (PubChem CID 3355476) has the molecular formula C19H12Br2N4O7 and a molecular weight of 568.13 g/mol. Its IUPAC name is N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide
PubChem CID3355476
Molecular FormulaC19H12Br2N4O7
Molecular Weight568.13 g/mol
Exact Mass565.91
IUPAC NameN'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide
SMILESO=C(COc1ccc2cc(Br)ccc2c1Br)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H12Br2N4O7/c20-12-2-3-15-10(5-12)1-4-16(18(15)21)32-9-17(26)22-23-19(27)11-6-13(24(28)29)8-14(7-11)25(30)31/h1-8H,9H2,(H,22,26)(H,23,27)
InChIKeyFFORLILCDGJQDO-UHFFFAOYSA-N
XLogP4.02
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.13
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187389
N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-pentoxybenzohydrazide
CID 4935386
4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide
CID 3380438
N'-(2-naphthalen-1-yloxyacetyl)-3,5-dinitrobenzohydrazide
CID 3267740
N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3-(2-methylpropoxy)benzohydrazide
CID 17140455
3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide
CID 4959647
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide
CID 4922335
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-2-(1,6-dibromonaphthalen-2-yl)oxyacetohydrazide
CID 3335299
5-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-2-hexoxybenzohydrazide
CID 17343536
N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-2-(2-phenylethoxy)benzohydrazide
CID 19628301
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide
CID 4923138
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide
CID 4925812

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide?
The IUPAC name of N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide (CID 3355476) is N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide.
What is the SMILES notation for N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide?
The canonical SMILES for N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide is O=C(COc1ccc2cc(Br)ccc2c1Br)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide?
The InChIKey is FFORLILCDGJQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br2N4O7/c20-12-2-3-15-10(5-12)1-4-16(18(15)21)32-9-17(26)22-23-19(27)11-6-13(24(28)29)8-14(7-11)25(30)31/h1-8H,9H2,(H,22,26)(H,23,27).
What are the key properties of N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide?
N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide has a molecular weight of 568.13 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide is sourced from PubChem (CID 3355476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).