CID 132989920

C29H22N4O7 — CID 132989920

IUPAC—
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc4c(cc3C2)CC2(C4)c3cc([N+](=O)[O-])ccc3-c3ccc([N+](=O)[O-])cc32)C1=O
InChIInChI=1S/C29H22N4O7/c1-30-25(34)29(26(35)31(2)27(30)36)13-17-7-15-11-28(12-16(15)8-18(17)14-29)23-9-19(32(37)38)3-5-21(23)22-6-4-20(33(39)40)10-24(22)28/h3-10H,11-14H2,1-2H3
InChIKeyDUMISONQUCDIOV-UHFFFAOYSA-N
MW538.52 g/mol
LogP3.70
Rot. Bonds2

About CID 132989920

CID 132989920 (PubChem CID 132989920) has the molecular formula C29H22N4O7 and a molecular weight of 538.52 g/mol.

Molecular Properties

Compound NameCID 132989920
PubChem CID132989920
Molecular FormulaC29H22N4O7
Molecular Weight538.52 g/mol
Exact Mass538.15
IUPAC Name—
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc4c(cc3C2)CC2(C4)c3cc([N+](=O)[O-])ccc3-c3ccc([N+](=O)[O-])cc32)C1=O
InChIInChI=1S/C29H22N4O7/c1-30-25(34)29(26(35)31(2)27(30)36)13-17-7-15-11-28(12-16(15)8-18(17)14-29)23-9-19(32(37)38)3-5-21(23)22-6-4-20(33(39)40)10-24(22)28/h3-10H,11-14H2,1-2H3
InChIKeyDUMISONQUCDIOV-UHFFFAOYSA-N
XLogP3.70
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione
CID 138982804
1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4871324
1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one
CID 122459681
(5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 7646973
1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4892595
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212
7,7'-dinitro-9,9'-spirobi[fluorene]-2,2'-diamine
CID 102316953
2,3,3-trimethyl-6-nitroisoindol-1-one
CID 58289918
9,9,10-trimethyl-2-nitroacridine
CID 53253608
1'-ethyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
CID 58812021
(9,9-dimethyl-7-nitrofluoren-2-yl)-(1-hydroxycyclohexyl)methanone
CID 145288709
6-methyl-9-nitro-2,3-dihydroimidazo[1,2-c]quinazolin-5-one
CID 13035737

Frequently Asked Questions

What is the IUPAC name of CID 132989920?
The IUPAC name of CID 132989920 (CID 132989920) is not available.
What is the SMILES notation for CID 132989920?
The canonical SMILES for CID 132989920 is CN1C(=O)N(C)C(=O)C2(Cc3cc4c(cc3C2)CC2(C4)c3cc([N+](=O)[O-])ccc3-c3ccc([N+](=O)[O-])cc32)C1=O.
What is the InChIKey of CID 132989920?
The InChIKey is DUMISONQUCDIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O7/c1-30-25(34)29(26(35)31(2)27(30)36)13-17-7-15-11-28(12-16(15)8-18(17)14-29)23-9-19(32(37)38)3-5-21(23)22-6-4-20(33(39)40)10-24(22)28/h3-10H,11-14H2,1-2H3.
What are the key properties of CID 132989920?
CID 132989920 has a molecular weight of 538.52 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132989920 is sourced from PubChem (CID 132989920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).