(Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine

C18H19BrN6O2 — CID 89180863

IUPAC(Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine
SMILESC=C1[C@H](C)CN(c2ccc([N+](=O)[O-])nc2)c2cc(Br)ccc2N1/C(C)=N\N
InChIInChI=1S/C18H19BrN6O2/c1-11-10-23(15-5-7-18(21-9-15)25(26)27)17-8-14(19)4-6-16(17)24(12(11)2)13(3)22-20/h4-9,11H,2,10,20H2,1,3H3/b22-13-/t11-/m1/s1
InChIKeyPTKURNMECQPQJA-XFDFPNRRSA-N
MW431.29 g/mol
LogP4.15
Rot. Bonds2

About (Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine

(Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine (PubChem CID 89180863) has the molecular formula C18H19BrN6O2 and a molecular weight of 431.29 g/mol. Its IUPAC name is (Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine.

Molecular Properties

Compound Name(Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine
PubChem CID89180863
Molecular FormulaC18H19BrN6O2
Molecular Weight431.29 g/mol
Exact Mass430.08
IUPAC Name(Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine
SMILESC=C1[C@H](C)CN(c2ccc([N+](=O)[O-])nc2)c2cc(Br)ccc2N1/C(C)=N\N
InChIInChI=1S/C18H19BrN6O2/c1-11-10-23(15-5-7-18(21-9-15)25(26)27)17-8-14(19)4-6-16(17)24(12(11)2)13(3)22-20/h4-9,11H,2,10,20H2,1,3H3/b22-13-/t11-/m1/s1
InChIKeyPTKURNMECQPQJA-XFDFPNRRSA-N
XLogP4.15
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine?
The IUPAC name of (Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine (CID 89180863) is (Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine.
What is the SMILES notation for (Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine?
The canonical SMILES for (Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine is C=C1[C@H](C)CN(c2ccc([N+](=O)[O-])nc2)c2cc(Br)ccc2N1/C(C)=N\N.
What is the InChIKey of (Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine?
The InChIKey is PTKURNMECQPQJA-XFDFPNRRSA-N. The full InChI is InChI=1S/C18H19BrN6O2/c1-11-10-23(15-5-7-18(21-9-15)25(26)27)17-8-14(19)4-6-16(17)24(12(11)2)13(3)22-20/h4-9,11H,2,10,20H2,1,3H3/b22-13-/t11-/m1/s1.
What are the key properties of (Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine?
(Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine has a molecular weight of 431.29 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3R)-7-bromo-3-methyl-2-methylidene-5-(6-nitro-3-pyridinyl)-3,4-dihydro-1,5-benzodiazepin-1-yl]ethylidenehydrazine is sourced from PubChem (CID 89180863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).