N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide

C19H19BrN4O7 — CID 4922335

IUPACN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C19H19BrN4O7/c1-19(2,3)12-4-5-16(15(20)8-12)31-10-17(25)21-22-18(26)11-6-13(23(27)28)9-14(7-11)24(29)30/h4-9H,10H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyYGQUXNSFAXGUAZ-UHFFFAOYSA-N
MW495.29 g/mol
LogP3.40
Rot. Bonds6

About N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide

N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide (PubChem CID 4922335) has the molecular formula C19H19BrN4O7 and a molecular weight of 495.29 g/mol. Its IUPAC name is N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide
PubChem CID4922335
Molecular FormulaC19H19BrN4O7
Molecular Weight495.29 g/mol
Exact Mass494.04
IUPAC NameN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C19H19BrN4O7/c1-19(2,3)12-4-5-16(15(20)8-12)31-10-17(25)21-22-18(26)11-6-13(23(27)28)9-14(7-11)24(29)30/h4-9H,10H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyYGQUXNSFAXGUAZ-UHFFFAOYSA-N
XLogP3.40
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.29
LogP ≤ 53.40
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

N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 4922414
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 4922520
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dichlorobenzohydrazide
CID 17133652
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 4922284
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
CID 4951428
(E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
CID 17176125
N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4960799
1-N',9-N'-bis[2-(2-bromo-4-tert-butylphenoxy)acetyl]nonanedihydrazide
CID 4922528
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-butan-2-yloxybenzohydrazide
CID 17141442
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 3329644
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17350317
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(2,4-dimethylphenoxy)acetohydrazide
CID 4922319

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide?
The IUPAC name of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide (CID 4922335) is N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide.
What is the SMILES notation for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide?
The canonical SMILES for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide is CC(C)(C)c1ccc(OCC(=O)NNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide?
The InChIKey is YGQUXNSFAXGUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O7/c1-19(2,3)12-4-5-16(15(20)8-12)31-10-17(25)21-22-18(26)11-6-13(23(27)28)9-14(7-11)24(29)30/h4-9H,10H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide?
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide has a molecular weight of 495.29 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide is sourced from PubChem (CID 4922335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).